(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C16H16N2O — CID 766518

IUPAC(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2
InChIInChI=1S/C16H16N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyLAMDOHSZMCNSRL-INIZCTEOSA-N
MW252.32 g/mol
LogP2.63
Rot. Bonds1

About (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 766518) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID766518
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2
InChIInChI=1S/C16H16N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyLAMDOHSZMCNSRL-INIZCTEOSA-N
XLogP2.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 105499107
(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
(5S)-4-(2,2-dimethylpropanoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6935138
(5R)-4-(3,5-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990476
5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800165
(4R)-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 878755
(5R)-7-methyl-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990461
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204
ethane;5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800164
4-(3,4-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535026
(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7233008
4-(3,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3644051

Frequently Asked Questions

What is the IUPAC name of (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 766518) is (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@H](c1ccccc1)NCC(=O)N2.
What is the InChIKey of (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is LAMDOHSZMCNSRL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 252.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 766518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).