(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one

C25H24N2O2 — CID 10548072

IUPAC(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C25H24N2O2/c1-3-27-23-12-8-7-11-21(23)24(19-13-15-20(29-2)16-14-19)26-22(25(27)28)17-18-9-5-4-6-10-18/h4-16,22H,3,17H2,1-2H3/t22-/m0/s1
InChIKeyUOPSTZPPRWBPMR-QFIPXVFZSA-N
MW384.48 g/mol
LogP4.51
Rot. Bonds5

About (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one

(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 10548072) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID10548072
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C25H24N2O2/c1-3-27-23-12-8-7-11-21(23)24(19-13-15-20(29-2)16-14-19)26-22(25(27)28)17-18-9-5-4-6-10-18/h4-16,22H,3,17H2,1-2H3/t22-/m0/s1
InChIKeyUOPSTZPPRWBPMR-QFIPXVFZSA-N
XLogP4.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69462376
1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one
CID 10360545
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69156195
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326563
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69459044
3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 123525969
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 143595771
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one (CID 10548072) is (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one is CCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is UOPSTZPPRWBPMR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-3-27-23-12-8-7-11-21(23)24(19-13-15-20(29-2)16-14-19)26-22(25(27)28)17-18-9-5-4-6-10-18/h4-16,22H,3,17H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one?
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 384.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10548072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).