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

C11H13N3O2 — CID 143013487

IUPAC(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1C[C@H](N)C(=O)Nc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-7(15)14-6-8(12)11(16)13-9-4-2-3-5-10(9)14/h2-5,8H,6,12H2,1H3,(H,13,16)/t8-/m0/s1
InChIKeyKUOWZDJWAABRRC-QMMMGPOBSA-N
MW219.24 g/mol
LogP0.32
Rot. Bonds

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

(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 143013487) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID143013487
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1C[C@H](N)C(=O)Nc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-7(15)14-6-8(12)11(16)13-9-4-2-3-5-10(9)14/h2-5,8H,6,12H2,1H3,(H,13,16)/t8-/m0/s1
InChIKeyKUOWZDJWAABRRC-QMMMGPOBSA-N
XLogP0.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604
(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 71022235
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
CID 715888
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 122531444
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
CID 122531443
3-amino-5-cyclohexyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 18321635
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
4-(1-acetylpiperidine-4-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 110667506
2-(3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
CID 119994276

Frequently Asked Questions

What is the IUPAC name of (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 143013487) is (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)N1C[C@H](N)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KUOWZDJWAABRRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(15)14-6-8(12)11(16)13-9-4-2-3-5-10(9)14/h2-5,8H,6,12H2,1H3,(H,13,16)/t8-/m0/s1.
What are the key properties of (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 219.24 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 143013487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).