(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C17H15BrN2O — CID 7223110

IUPAC(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H15BrN2O/c1-2-14-17(21)20-15-9-8-12(18)10-13(15)16(19-14)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyGYMQWQBBGPNHMF-AWEZNQCLSA-N
MW343.22 g/mol
LogP4.02
Rot. Bonds2

About (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 7223110) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID7223110
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H15BrN2O/c1-2-14-17(21)20-15-9-8-12(18)10-13(15)16(19-14)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyGYMQWQBBGPNHMF-AWEZNQCLSA-N
XLogP4.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
CID 171509460
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15556523
(3S)-7-chloro-3-(cyclopropylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 139414077
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
[(3R)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl acetate
CID 10871620
7-bromo-5-(4-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3676999
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 1372514
(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 169180919
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;2-methylpropane
CID 158855296
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044

Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 7223110) is (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.
What is the InChIKey of (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GYMQWQBBGPNHMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-2-14-17(21)20-15-9-8-12(18)10-13(15)16(19-14)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 343.22 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 7223110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).