(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C21H24N2O2 — CID 7233008

IUPAC(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCC(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-4-10-20(25)23-14-19(24)22-18-12-11-15(2)13-17(18)21(23)16-8-6-5-7-9-16/h5-9,11-13,21H,3-4,10,14H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyGIXHJNAEIKBHDJ-NRFANRHFSA-N
MW336.44 g/mol
LogP4.06
Rot. Bonds4

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

(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 7233008) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID7233008
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCC(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-4-10-20(25)23-14-19(24)22-18-12-11-15(2)13-17(18)21(23)16-8-6-5-7-9-16/h5-9,11-13,21H,3-4,10,14H2,1-2H3,(H,22,24)/t21-/m0/s1
InChIKeyGIXHJNAEIKBHDJ-NRFANRHFSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
(5S)-5-(4-fluorophenyl)-7-methyl-4-(4-phenylbutanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159477
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756204
(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
(5R)-7-methyl-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990461
(5R)-4-[2-(2,4-dichlorophenoxy)acetyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159656
(5S)-7-fluoro-5-phenyl-4-propanoyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756224
4-(3,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3644051
4-(3,4-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535026
4-(2,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4247461

Frequently Asked Questions

What is the IUPAC name of (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 7233008) is (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCCC(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is GIXHJNAEIKBHDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-4-10-20(25)23-14-19(24)22-18-12-11-15(2)13-17(18)21(23)16-8-6-5-7-9-16/h5-9,11-13,21H,3-4,10,14H2,1-2H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 336.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methyl-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 7233008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).