(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C27H28N2O3 — CID 7092805

IUPAC(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C27H28N2O3/c1-14-6-7-23-17(8-14)26(31)18(13-32-23)25-24-21(11-27(4,5)12-22(24)30)28-19-9-15(2)16(3)10-20(19)29-25/h6-10,13,25,28-29H,11-12H2,1-5H3/t25-/m0/s1
InChIKeyLXUSMDMQPSEYKW-VWLOTQADSA-N
MW428.53 g/mol
LogP5.94
Rot. Bonds1

About (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 7092805) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID7092805
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C27H28N2O3/c1-14-6-7-23-17(8-14)26(31)18(13-32-23)25-24-21(11-27(4,5)12-22(24)30)28-19-9-15(2)16(3)10-20(19)29-25/h6-10,13,25,28-29H,11-12H2,1-5H3/t25-/m0/s1
InChIKeyLXUSMDMQPSEYKW-VWLOTQADSA-N
XLogP5.94
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6S)-9,9-dimethyl-6-(4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1084623
(6R)-6-(2,5-difluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038717
6-(2-hydroxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3152933
methyl 7,7-dimethyl-2-methylidene-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4754150
(6S,9R)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733124
(6S,9S)-9-(2-chlorophenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40733120
(6S)-2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 7084279
(6R)-2,3,9,9-tetramethyl-6-(3-methylthiophen-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1476855
(6R)-6-(2-hydroxy-5-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1086070
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
6-(6-methyl-4-oxochromen-3-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3260571
(6R)-6-(4-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 26779134

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 7092805) is (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1.
What is the InChIKey of (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LXUSMDMQPSEYKW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-14-6-7-23-17(8-14)26(31)18(13-32-23)25-24-21(11-27(4,5)12-22(24)30)28-19-9-15(2)16(3)10-20(19)29-25/h6-10,13,25,28-29H,11-12H2,1-5H3/t25-/m0/s1.
What are the key properties of (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 428.53 g/mol, XLogP of 5.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,9,9-tetramethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7092805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).