(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C32H35N3O2 — CID 40733718

IUPAC(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H35N3O2/c1-5-35(6-2)24-15-12-21(13-16-24)30-29-27(19-32(3,4)20-28(29)36)33-25-17-14-23(18-26(25)34-30)31(37)22-10-8-7-9-11-22/h7-18,30,33-34H,5-6,19-20H2,1-4H3/t30-/m0/s1
InChIKeyXFIPYPUOCDRJIT-PMERELPUSA-N
MW493.65 g/mol
LogP6.99
Rot. Bonds6

About (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40733718) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40733718
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC Name(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H35N3O2/c1-5-35(6-2)24-15-12-21(13-16-24)30-29-27(19-32(3,4)20-28(29)36)33-25-17-14-23(18-26(25)34-30)31(37)22-10-8-7-9-11-22/h7-18,30,33-34H,5-6,19-20H2,1-4H3/t30-/m0/s1
InChIKeyXFIPYPUOCDRJIT-PMERELPUSA-N
XLogP6.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
(6S)-2-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40581548
(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 41172990
2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2897778
(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42564119
6-(1,3-benzodioxol-5-yl)-2-benzoyl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2896837
(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6548535
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
6-[4-(diethylamino)phenyl]-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870671
2-benzoyl-6-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 22330355
2-benzoyl-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883844
N-[4-[(6S)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1094388

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 40733718) is (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XFIPYPUOCDRJIT-PMERELPUSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-5-35(6-2)24-15-12-21(13-16-24)30-29-27(19-32(3,4)20-28(29)36)33-25-17-14-23(18-26(25)34-30)31(37)22-10-8-7-9-11-22/h7-18,30,33-34H,5-6,19-20H2,1-4H3/t30-/m0/s1.
What are the key properties of (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 493.65 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40733718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).