11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H19ClN6O3 — CID 90451296

IUPAC11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1COc2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H19ClN6O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyMVKICBWPHVIHGI-INIZCTEOSA-N
MW474.91 g/mol
LogP3.59
Rot. Bonds4

About 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90451296) has the molecular formula C24H19ClN6O3 and a molecular weight of 474.91 g/mol. Its IUPAC name is 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90451296
Molecular FormulaC24H19ClN6O3
Molecular Weight474.91 g/mol
Exact Mass474.12
IUPAC Name11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(C[C@H]1COc2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H19ClN6O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13H2,1H3,(H,27,29)/t16-/m0/s1
InChIKeyMVKICBWPHVIHGI-INIZCTEOSA-N
XLogP3.59
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123889651
11-[[(2R)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408515
11-[methyl-[[(2R)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408544
11-[1,4-dioxan-2-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408931
11-[[(2S)-6-amino-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-(2,3-difluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408467
5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 85470985
8-(4-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123136354
11-[benzyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408006
8-(2,5-difluorophenyl)-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407799
8-(2-chloro-6-methylphenyl)-11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 123964268
11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
11-(3,4-dihydro-2H-chromen-2-ylmethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408241

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90451296) is 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(C[C@H]1COc2cc(Cl)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is MVKICBWPHVIHGI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19ClN6O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13H2,1H3,(H,27,29)/t16-/m0/s1.
What are the key properties of 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 474.91 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90451296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).