5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one

C13H18ClN3O — CID 84640561

IUPAC5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(CCCN)c2cc(Cl)ccc21
InChIInChI=1S/C13H18ClN3O/c1-16-11-4-3-10(14)9-12(11)17(7-2-6-15)8-5-13(16)18/h3-4,9H,2,5-8,15H2,1H3
InChIKeyWTPNOCLOXQEFJQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.86
Rot. Bonds3

About 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one

5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 84640561) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID84640561
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCN1C(=O)CCN(CCCN)c2cc(Cl)ccc21
InChIInChI=1S/C13H18ClN3O/c1-16-11-4-3-10(14)9-12(11)17(7-2-6-15)8-5-13(16)18/h3-4,9H,2,5-8,15H2,1H3
InChIKeyWTPNOCLOXQEFJQ-UHFFFAOYSA-N
XLogP1.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84635046
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84631294
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075
7-chloro-1-pentyl-2,3-dihydroquinolin-4-one
CID 67834953
2-(6-chloro-2,3-dihydroindol-1-yl)ethanamine
CID 10198073
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
1-(2-aminoethyl)-7-chloro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84629565
1-(3-aminopropyl)-7-ethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84632876
7-chloro-5-(2-chlorophenyl)-1-(2-hydroxyethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 163511502
6-[(E)-5-aminopent-1-enyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 82294405
1-(3-aminopropyl)-2,3-dihydroindole-5-sulfonamide
CID 28917333

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one (CID 84640561) is 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one is CN1C(=O)CCN(CCCN)c2cc(Cl)ccc21.
What is the InChIKey of 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is WTPNOCLOXQEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-16-11-4-3-10(14)9-12(11)17(7-2-6-15)8-5-13(16)18/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one?
5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 267.76 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-7-chloro-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84640561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).