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

C21H24N2O2 — CID 756204

IUPAC(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2
InChIInChI=1S/C21H24N2O2/c1-14(2)11-20(25)23-13-19(24)22-18-10-9-15(3)12-17(18)21(23)16-7-5-4-6-8-16/h4-10,12,14,21H,11,13H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyIKNODLHWBQSLKR-NRFANRHFSA-N
MW336.44 g/mol
LogP3.91
Rot. Bonds3

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

(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 756204) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID756204
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2
InChIInChI=1S/C21H24N2O2/c1-14(2)11-20(25)23-13-19(24)22-18-10-9-15(3)12-17(18)21(23)16-7-5-4-6-8-16/h4-10,12,14,21H,11,13H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyIKNODLHWBQSLKR-NRFANRHFSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 756204) is (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2.
What is the InChIKey of (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IKNODLHWBQSLKR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(2)11-20(25)23-13-19(24)22-18-10-9-15(3)12-17(18)21(23)16-7-5-4-6-8-16/h4-10,12,14,21H,11,13H2,1-3H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 336.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methyl-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 756204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).