(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H25ClN2O3 — CID 41000549

IUPAC(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN2O3/c1-29(2)15-22-25(24(33)16-29)26(17-11-13-18(30)14-12-17)32(23-10-6-5-9-21(23)31-22)27-19-7-3-4-8-20(19)28(34)35-27/h3-14,26-27,31H,15-16H2,1-2H3/t26-,27-/m0/s1
InChIKeyDCCRLASZDYIILK-SVBPBHIXSA-N
MW484.98 g/mol
LogP6.83
Rot. Bonds2

About (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41000549) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41000549
Molecular FormulaC29H25ClN2O3
Molecular Weight484.98 g/mol
Exact Mass484.16
IUPAC Name(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN2O3/c1-29(2)15-22-25(24(33)16-29)26(17-11-13-18(30)14-12-17)32(23-10-6-5-9-21(23)31-22)27-19-7-3-4-8-20(19)28(34)35-27/h3-14,26-27,31H,15-16H2,1-2H3/t26-,27-/m0/s1
InChIKeyDCCRLASZDYIILK-SVBPBHIXSA-N
XLogP6.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-6-(4-tert-butylphenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41000522
(6R)-6-(4-chlorophenyl)-5-(cyclopropanecarbonyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1239666
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
(6S)-5-(4-chlorobenzoyl)-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786844
2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 19055894
N-[(4-chlorophenyl)methyl]-2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056934
6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 5036975
(6S)-5-[2-(4-chlorophenyl)acetyl]-6-(3,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94482325
(6S)-5-[2-(4-chlorophenyl)acetyl]-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51458589
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19055908
7-(4-chlorophenyl)-10,10-dimethyl-7,9,11,12-tetrahydroindazolo[3,2-b]quinazolin-8-one
CID 137265181

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41000549) is (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DCCRLASZDYIILK-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-29(2)15-22-25(24(33)16-29)26(17-11-13-18(30)14-12-17)32(23-10-6-5-9-21(23)31-22)27-19-7-3-4-8-20(19)28(34)35-27/h3-14,26-27,31H,15-16H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 484.98 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chlorophenyl)-9,9-dimethyl-5-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41000549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).