(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C122H137N23O7 — CID 159949850

IUPAC(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3[nH]nc4ccccc34)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)noc2c1
InChIInChI=1S/C25H29N5O.C25H28N4O2.2C24H27N5O.C24H26N4O2/c1-16-8-9-18-20(26-27-21(18)13-16)6-4-11-29-12-10-22-19(14-29)17-5-3-7-23-25(17)30(22)15-24(31)28(23)2;1-16-8-9-18-20(26-31-23(18)13-16)6-4-11-28-12-10-21-19(14-28)17-5-3-7-22-25(17)29(21)15-24(30)27(22)2;1-15-7-8-17-19(26-27-21(17)12-15)6-3-10-28-11-9-22-18(13-28)16-4-2-5-20-24(16)29(22)14-23(30)25-20;1-27-22-10-4-7-16-18-14-28(13-11-21(18)29(24(16)22)15-23(27)30)12-5-9-20-17-6-2-3-8-19(17)25-26-20;1-26-21-9-4-7-16-18-14-27(13-11-20(18)28(24(16)21)15-23(26)29)12-5-8-19-17-6-2-3-10-22(17)30-25-19/h3,5,7-9,13,19,22H,4,6,10-12,14-15H2,1-2H3,(H,26,27);3,5,7-9,13,19,21H,4,6,10-12,14-15H2,1-2H3;2,4-5,7-8,12,18,22H,3,6,9-11,13-14H2,1H3,(H,25,30)(H,26,27);2-4,6-8,10,18,21H,5,9,11-15H2,1H3,(H,25,26);2-4,6-7,9-10,18,20H,5,8,11-15H2,1H3/t19-,22-;19-,21-;18-,22-;18-,21-;18-,20-/m00000/s1
InChIKeyOBYTUIHMKKSUJQ-DZJXLEMSSA-N
MW2037.59 g/mol
LogP17.18
Rot. Bonds20

About (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 159949850) has the molecular formula C122H137N23O7 and a molecular weight of 2037.59 g/mol. Its IUPAC name is (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID159949850
Molecular FormulaC122H137N23O7
Molecular Weight2037.59 g/mol
Exact Mass2036.11
IUPAC Name(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3[nH]nc4ccccc34)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)noc2c1
InChIInChI=1S/C25H29N5O.C25H28N4O2.2C24H27N5O.C24H26N4O2/c1-16-8-9-18-20(26-27-21(18)13-16)6-4-11-29-12-10-22-19(14-29)17-5-3-7-23-25(17)30(22)15-24(31)28(23)2;1-16-8-9-18-20(26-31-23(18)13-16)6-4-11-28-12-10-21-19(14-28)17-5-3-7-22-25(17)29(21)15-24(30)27(22)2;1-15-7-8-17-19(26-27-21(17)12-15)6-3-10-28-11-9-22-18(13-28)16-4-2-5-20-24(16)29(22)14-23(30)25-20;1-27-22-10-4-7-16-18-14-28(13-11-21(18)29(24(16)22)15-23(27)30)12-5-9-20-17-6-2-3-8-19(17)25-26-20;1-26-21-9-4-7-16-18-14-27(13-11-20(18)28(24(16)21)15-23(26)29)12-5-8-19-17-6-2-3-10-22(17)30-25-19/h3,5,7-9,13,19,22H,4,6,10-12,14-15H2,1-2H3,(H,26,27);3,5,7-9,13,19,21H,4,6,10-12,14-15H2,1-2H3;2,4-5,7-8,12,18,22H,3,6,9-11,13-14H2,1H3,(H,25,30)(H,26,27);2-4,6-8,10,18,21H,5,9,11-15H2,1H3,(H,25,26);2-4,6-7,9-10,18,20H,5,8,11-15H2,1H3/t19-,22-;19-,21-;18-,22-;18-,21-;18-,20-/m00000/s1
InChIKeyOBYTUIHMKKSUJQ-DZJXLEMSSA-N
XLogP17.18
TPSA280.84 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.59
LogP ≤ 517.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-([1,2]oxazolo[5,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 157196770
(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 157737530
(10R,15S)-12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 160031343
(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 160738771
(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 161788257
(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-([1,2]oxazolo[5,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(2H-pyrazolo[3,4-c]pyridin-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 161799791
(10R,15S)-12-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 165067902

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 159949850) is (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3[nH]nc4ccccc34)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)[nH]nc2c1.Cc1ccc2c(CCCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CC(=O)N5C)noc2c1.
What is the InChIKey of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is OBYTUIHMKKSUJQ-DZJXLEMSSA-N. The full InChI is InChI=1S/C25H29N5O.C25H28N4O2.2C24H27N5O.C24H26N4O2/c1-16-8-9-18-20(26-27-21(18)13-16)6-4-11-29-12-10-22-19(14-29)17-5-3-7-23-25(17)30(22)15-24(31)28(23)2;1-16-8-9-18-20(26-31-23(18)13-16)6-4-11-28-12-10-21-19(14-28)17-5-3-7-22-25(17)29(21)15-24(30)27(22)2;1-15-7-8-17-19(26-27-21(17)12-15)6-3-10-28-11-9-22-18(13-28)16-4-2-5-20-24(16)29(22)14-23(30)25-20;1-27-22-10-4-7-16-18-14-28(13-11-21(18)29(24(16)22)15-23(27)30)12-5-9-20-17-6-2-3-8-19(17)25-26-20;1-26-21-9-4-7-16-18-14-27(13-11-20(18)28(24(16)21)15-23(26)29)12-5-8-19-17-6-2-3-10-22(17)30-25-19/h3,5,7-9,13,19,22H,4,6,10-12,14-15H2,1-2H3,(H,26,27);3,5,7-9,13,19,21H,4,6,10-12,14-15H2,1-2H3;2,4-5,7-8,12,18,22H,3,6,9-11,13-14H2,1H3,(H,25,30)(H,26,27);2-4,6-8,10,18,21H,5,9,11-15H2,1H3,(H,25,26);2-4,6-7,9-10,18,20H,5,8,11-15H2,1H3/t19-,22-;19-,21-;18-,22-;18-,21-;18-,20-/m00000/s1.
What are the key properties of (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 2037.59 g/mol, XLogP of 17.18, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[3-(1,2-benzoxazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(2H-indazol-3-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-1,2-benzoxazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-[3-(6-methyl-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 159949850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).