(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H25BrN2O3 — CID 1360296

IUPAC(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C23H25BrN2O3/c1-23(2)11-17-21(18(27)12-23)22(26-16-8-6-5-7-15(16)25-17)20-14(24)9-13(28-3)10-19(20)29-4/h5-10,22,25-26H,11-12H2,1-4H3/t22-/m1/s1
InChIKeyXYMDIKFEGSYULK-JOCHJYFZSA-N
MW457.37 g/mol
LogP5.69
Rot. Bonds3

About (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1360296) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1360296
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C23H25BrN2O3/c1-23(2)11-17-21(18(27)12-23)22(26-16-8-6-5-7-15(16)25-17)20-14(24)9-13(28-3)10-19(20)29-4/h5-10,22,25-26H,11-12H2,1-4H3/t22-/m1/s1
InChIKeyXYMDIKFEGSYULK-JOCHJYFZSA-N
XLogP5.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(2-bromo-4,5-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 17062520
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
(6S)-6-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1074950
(6R)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1010186
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2882100
6-(4-methoxyphenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3149368
(6S)-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1002845
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476571
6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 139207906

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 1360296) is (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1cc(Br)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XYMDIKFEGSYULK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-23(2)11-17-21(18(27)12-23)22(26-16-8-6-5-7-15(16)25-17)20-14(24)9-13(28-3)10-19(20)29-4/h5-10,22,25-26H,11-12H2,1-4H3/t22-/m1/s1.
What are the key properties of (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 457.37 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-bromo-4,6-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1360296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).