(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C27H24BrN3O2 — CID 1221736

IUPAC(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccccn1
InChIInChI=1S/C27H24BrN3O2/c1-27(2)15-21-24(23(32)16-27)25(20-8-5-6-14-29-20)31(22-9-4-3-7-19(22)30-21)26(33)17-10-12-18(28)13-11-17/h3-14,25,30H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyNMAOODXZSPIVNA-RUZDIDTESA-N
MW502.41 g/mol
LogP6.30
Rot. Bonds2

About (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1221736) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1221736
Molecular FormulaC27H24BrN3O2
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccccn1
InChIInChI=1S/C27H24BrN3O2/c1-27(2)15-21-24(23(32)16-27)25(20-8-5-6-14-29-20)31(22-9-4-3-7-19(22)30-21)26(33)17-10-12-18(28)13-11-17/h3-14,25,30H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyNMAOODXZSPIVNA-RUZDIDTESA-N
XLogP6.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
(6R)-9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117894
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2870726
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786844
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
(6S)-5-benzoyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1270142
4-(5-benzoyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl)benzonitrile
CID 3830047
(6R)-9,9-dimethyl-5-(4-methylbenzoyl)-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 26817098
5-benzoyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864905
5-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857137

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1221736) is (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccccn1.
What is the InChIKey of (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NMAOODXZSPIVNA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-27(2)15-21-24(23(32)16-27)25(20-8-5-6-14-29-20)31(22-9-4-3-7-19(22)30-21)26(33)17-10-12-18(28)13-11-17/h3-14,25,30H,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 502.41 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(4-bromobenzoyl)-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).