(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride

C16H17ClN4O2 — CID 122531443

IUPAC(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
SMILESCl.N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C16H16N4O2.ClH/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22;/h1-7,9,12H,8,10,17H2,(H,19,22);1H/t12-;/m0./s1
InChIKeyMCCFXZNBEHWIOS-YDALLXLXSA-N
MW332.79 g/mol
LogP1.36
Rot. Bonds2

About (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride

(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride (PubChem CID 122531443) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
PubChem CID122531443
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride
SMILESCl.N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O
InChIInChI=1S/C16H16N4O2.ClH/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22;/h1-7,9,12H,8,10,17H2,(H,19,22);1H/t12-;/m0./s1
InChIKeyMCCFXZNBEHWIOS-YDALLXLXSA-N
XLogP1.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride with MolForge

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Related Compounds

(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 122531444
tert-butyl N-[(3S)-2-oxo-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 118076962
(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 143013487
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-3-methyl-5-(2-quinolin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124623018
(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95326480
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
1-piperidin-4-yl-2-pyridin-3-ylethanone
CID 83687076
(1'S,2S,4'R)-7'-(2-pyridin-3-ylacetyl)spiro[1,3-dihydroquinazoline-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
CID 95794347
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?
The IUPAC name of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride (CID 122531443) is (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride is Cl.N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2NC1=O.
What is the InChIKey of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?
The InChIKey is MCCFXZNBEHWIOS-YDALLXLXSA-N. The full InChI is InChI=1S/C16H16N4O2.ClH/c17-12-10-20(15(21)8-11-4-3-7-18-9-11)14-6-2-1-5-13(14)19-16(12)22;/h1-7,9,12H,8,10,17H2,(H,19,22);1H/t12-;/m0./s1.
What are the key properties of (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride?
(3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride has a molecular weight of 332.79 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-(2-pyridin-3-ylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 122531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).