benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate

C26H24N2O3 — CID 10597782

IUPACbenzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
SMILESCC1N=C(c2ccccc2)c2ccccc2N(CCC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H24N2O3/c1-19-26(30)28(17-16-24(29)31-18-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(27-19)21-12-6-3-7-13-21/h2-15,19H,16-18H2,1H3
InChIKeyCBYUXSOUHHNAKN-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.39
Rot. Bonds6

About benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate

benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate (PubChem CID 10597782) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
PubChem CID10597782
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Namebenzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
SMILESCC1N=C(c2ccccc2)c2ccccc2N(CCC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H24N2O3/c1-19-26(30)28(17-16-24(29)31-18-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(27-19)21-12-6-3-7-13-21/h2-15,19H,16-18H2,1H3
InChIKeyCBYUXSOUHHNAKN-UHFFFAOYSA-N
XLogP4.39
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
CID 10571687
benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
CID 139670985
ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180853
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
CID 67799000
3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
CID 162207315
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate?
The IUPAC name of benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate (CID 10597782) is benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate.
What is the SMILES notation for benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate?
The canonical SMILES for benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate is CC1N=C(c2ccccc2)c2ccccc2N(CCC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate?
The InChIKey is CBYUXSOUHHNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-19-26(30)28(17-16-24(29)31-18-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(27-19)21-12-6-3-7-13-21/h2-15,19H,16-18H2,1H3.
What are the key properties of benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate?
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate has a molecular weight of 412.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate is sourced from PubChem (CID 10597782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).