(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H17N3O3 — CID 118076604

IUPAC(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)c1ccc(C(=O)N2C[C@H](N)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H17N3O3/c1-11(22)12-6-8-13(9-7-12)18(24)21-10-14(19)17(23)20-15-4-2-3-5-16(15)21/h2-9,14H,10,19H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyMNLSLWLXLCFFPR-AWEZNQCLSA-N
MW323.35 g/mol
LogP1.82
Rot. Bonds2

About (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 118076604) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID118076604
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)c1ccc(C(=O)N2C[C@H](N)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H17N3O3/c1-11(22)12-6-8-13(9-7-12)18(24)21-10-14(19)17(23)20-15-4-2-3-5-16(15)21/h2-9,14H,10,19H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyMNLSLWLXLCFFPR-AWEZNQCLSA-N
XLogP1.82
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 143013487
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
1-(4-acetylbenzoyl)-3-methyl-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 75498479
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 122531444
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 122531443
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 118077086
3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 18321635
(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 71022235
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
CID 715888

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 118076604) is (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)c1ccc(C(=O)N2C[C@H](N)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is MNLSLWLXLCFFPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(22)12-6-8-13(9-7-12)18(24)21-10-14(19)17(23)20-15-4-2-3-5-16(15)21/h2-9,14H,10,19H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 323.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118076604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).