(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C20H17ClN2O — CID 7339987

IUPAC(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)C[C@H](c3ccc(Cl)cc3)CC2=Nc2ccccc2N1
InChIInChI=1S/C20H17ClN2O/c1-12-20-18(23-17-5-3-2-4-16(17)22-12)10-14(11-19(20)24)13-6-8-15(21)9-7-13/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1
InChIKeyXENMMIYIOOZTCB-CQSZACIVSA-N
MW336.82 g/mol
LogP5.26
Rot. Bonds1

About (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7339987) has the molecular formula C20H17ClN2O and a molecular weight of 336.82 g/mol. Its IUPAC name is (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7339987
Molecular FormulaC20H17ClN2O
Molecular Weight336.82 g/mol
Exact Mass336.10
IUPAC Name(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)C[C@H](c3ccc(Cl)cc3)CC2=Nc2ccccc2N1
InChIInChI=1S/C20H17ClN2O/c1-12-20-18(23-17-5-3-2-4-16(17)22-12)10-14(11-19(20)24)13-6-8-15(21)9-7-13/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1
InChIKeyXENMMIYIOOZTCB-CQSZACIVSA-N
XLogP5.26
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7228407
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088676
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
methyl (4S,7R)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359789
propan-2-yl (4R,7S)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098883
methyl 4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863656
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7339987) is (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1=C2C(=O)C[C@H](c3ccc(Cl)cc3)CC2=Nc2ccccc2N1.
What is the InChIKey of (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XENMMIYIOOZTCB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17ClN2O/c1-12-20-18(23-17-5-3-2-4-16(17)22-12)10-14(11-19(20)24)13-6-8-15(21)9-7-13/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1.
What are the key properties of (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 336.82 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7339987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).