N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

C147H127F2N39O13 — CID 158205413

IUPACN-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESC=C1c2cn[nH]c2-c2cnc(NCC3CN(C)c4ccccc4O3)nc2N1c1ccccc1F.C=C1c2cn[nH]c2-c2cnc(NCC3COc4cc(N)ccc4O3)nc2N1c1ccccc1.C=C1c2cn[nH]c2-c2cnc(NCC3COc4ccccc4O3)nc2N1c1ccccc1.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(N(C)CC3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(NC[C@H]3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21
InChIInChI=1S/C25H22FN7O2.C25H22FN7O.C25H22N6O3.C24H21N7O2.C24H20N6O3.C24H20N6O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26;1-15-17-13-29-31-23(17)18-12-28-25(30-24(18)33(15)20-8-4-3-7-19(20)26)27-11-16-14-32(2)21-9-5-6-10-22(21)34-16;1-15-21-22(29-28-15)18-12-26-25(27-23(18)31(24(21)32)16-8-4-3-5-9-16)30(2)13-17-14-33-19-10-6-7-11-20(19)34-17;1-14-18-12-28-30-22(18)19-11-27-24(29-23(19)31(14)16-5-3-2-4-6-16)26-10-17-13-32-21-9-15(25)7-8-20(21)33-17;1-14-20-21(29-28-14)17-12-26-24(25-11-16-13-32-18-9-5-6-10-19(18)33-16)27-22(17)30(23(20)31)15-7-3-2-4-8-15;1-15-18-13-27-29-22(18)19-12-26-24(28-23(19)30(15)16-7-3-2-4-8-16)25-11-17-14-31-20-9-5-6-10-21(20)32-17/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29);3-10,12-13,16H,1,11,14H2,2H3,(H,29,31)(H,27,28,30);3-12,17H,13-14H2,1-2H3,(H,28,29);2-9,11-12,17H,1,10,13,25H2,(H,28,30)(H,26,27,29);2-10,12,16H,11,13H2,1H3,(H,28,29)(H,25,26,27);2-10,12-13,17H,1,11,14H2,(H,27,29)(H,25,26,28)/t15-;;;;16-;/m0...0./s1
InChIKeyGBLAJNFTZOIAIY-BSCCTBFCSA-N
MW2685.89 g/mol
LogP22.37
Rot. Bonds24

About N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (PubChem CID 158205413) has the molecular formula C147H127F2N39O13 and a molecular weight of 2685.89 g/mol. Its IUPAC name is N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.

Molecular Properties

Compound NameN-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
PubChem CID158205413
Molecular FormulaC147H127F2N39O13
Molecular Weight2685.89 g/mol
Exact Mass2684.04
IUPAC NameN-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESC=C1c2cn[nH]c2-c2cnc(NCC3CN(C)c4ccccc4O3)nc2N1c1ccccc1F.C=C1c2cn[nH]c2-c2cnc(NCC3COc4cc(N)ccc4O3)nc2N1c1ccccc1.C=C1c2cn[nH]c2-c2cnc(NCC3COc4ccccc4O3)nc2N1c1ccccc1.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(N(C)CC3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(NC[C@H]3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21
InChIInChI=1S/C25H22FN7O2.C25H22FN7O.C25H22N6O3.C24H21N7O2.C24H20N6O3.C24H20N6O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26;1-15-17-13-29-31-23(17)18-12-28-25(30-24(18)33(15)20-8-4-3-7-19(20)26)27-11-16-14-32(2)21-9-5-6-10-22(21)34-16;1-15-21-22(29-28-15)18-12-26-25(27-23(18)31(24(21)32)16-8-4-3-5-9-16)30(2)13-17-14-33-19-10-6-7-11-20(19)34-17;1-14-18-12-28-30-22(18)19-11-27-24(29-23(19)31(14)16-5-3-2-4-6-16)26-10-17-13-32-21-9-15(25)7-8-20(21)33-17;1-14-20-21(29-28-14)17-12-26-24(25-11-16-13-32-18-9-5-6-10-19(18)33-16)27-22(17)30(23(20)31)15-7-3-2-4-8-15;1-15-18-13-27-29-22(18)19-12-26-24(28-23(19)30(15)16-7-3-2-4-8-16)25-11-17-14-31-20-9-5-6-10-21(20)32-17/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29);3-10,12-13,16H,1,11,14H2,2H3,(H,29,31)(H,27,28,30);3-12,17H,13-14H2,1-2H3,(H,28,29);2-9,11-12,17H,1,10,13,25H2,(H,28,30)(H,26,27,29);2-10,12,16H,11,13H2,1H3,(H,28,29)(H,25,26,27);2-10,12-13,17H,1,11,14H2,(H,27,29)(H,25,26,28)/t15-;;;;16-;/m0...0./s1
InChIKeyGBLAJNFTZOIAIY-BSCCTBFCSA-N
XLogP22.37
TPSA590.67 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002685.89
LogP ≤ 522.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The IUPAC name of N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (CID 158205413) is N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.
What is the SMILES notation for N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The canonical SMILES for N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is C=C1c2cn[nH]c2-c2cnc(NCC3CN(C)c4ccccc4O3)nc2N1c1ccccc1F.C=C1c2cn[nH]c2-c2cnc(NCC3COc4cc(N)ccc4O3)nc2N1c1ccccc1.C=C1c2cn[nH]c2-c2cnc(NCC3COc4ccccc4O3)nc2N1c1ccccc1.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(N(C)CC3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1)c1nc(NC[C@H]3COc4ccccc4O3)ncc21.Cc1[nH]nc2c1c(=O)n(-c1ccccc1F)c1nc(NC[C@H]3CN(C)c4ccccc4O3)ncc21.
What is the InChIKey of N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The InChIKey is GBLAJNFTZOIAIY-BSCCTBFCSA-N. The full InChI is InChI=1S/C25H22FN7O2.C25H22FN7O.C25H22N6O3.C24H21N7O2.C24H20N6O3.C24H20N6O2/c1-14-21-22(31-30-14)16-12-28-25(27-11-15-13-32(2)19-9-5-6-10-20(19)35-15)29-23(16)33(24(21)34)18-8-4-3-7-17(18)26;1-15-17-13-29-31-23(17)18-12-28-25(30-24(18)33(15)20-8-4-3-7-19(20)26)27-11-16-14-32(2)21-9-5-6-10-22(21)34-16;1-15-21-22(29-28-15)18-12-26-25(27-23(18)31(24(21)32)16-8-4-3-5-9-16)30(2)13-17-14-33-19-10-6-7-11-20(19)34-17;1-14-18-12-28-30-22(18)19-11-27-24(29-23(19)31(14)16-5-3-2-4-6-16)26-10-17-13-32-21-9-15(25)7-8-20(21)33-17;1-14-20-21(29-28-14)17-12-26-24(25-11-16-13-32-18-9-5-6-10-19(18)33-16)27-22(17)30(23(20)31)15-7-3-2-4-8-15;1-15-18-13-27-29-22(18)19-12-26-24(28-23(19)30(15)16-7-3-2-4-8-16)25-11-17-14-31-20-9-5-6-10-21(20)32-17/h3-10,12,15H,11,13H2,1-2H3,(H,30,31)(H,27,28,29);3-10,12-13,16H,1,11,14H2,2H3,(H,29,31)(H,27,28,30);3-12,17H,13-14H2,1-2H3,(H,28,29);2-9,11-12,17H,1,10,13,25H2,(H,28,30)(H,26,27,29);2-10,12,16H,11,13H2,1H3,(H,28,29)(H,25,26,27);2-10,12-13,17H,1,11,14H2,(H,27,29)(H,25,26,28)/t15-;;;;16-;/m0...0./s1.
What are the key properties of N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one has a molecular weight of 2685.89 g/mol, XLogP of 22.37, 24 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-5-methyl-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one;N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methylidene-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-7-methylidene-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-11-amine;8-(2-fluorophenyl)-5-methyl-11-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is sourced from PubChem (CID 158205413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).