3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C18H18ClN3O — CID 167076834

IUPAC3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(CCN)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O/c1-22-16-8-7-13(19)11-14(16)17(12-5-3-2-4-6-12)21-15(9-10-20)18(22)23/h2-8,11,15H,9-10,20H2,1H3
InChIKeyYSZAUPLRXYCUAJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.87
Rot. Bonds3

About 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 167076834) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID167076834
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(CCN)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O/c1-22-16-8-7-13(19)11-14(16)17(12-5-3-2-4-6-12)21-15(9-10-20)18(22)23/h2-8,11,15H,9-10,20H2,1H3
InChIKeyYSZAUPLRXYCUAJ-UHFFFAOYSA-N
XLogP2.87
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
7-chloro-1-methyl-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 145475887
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
7-chloro-3-(1-hydroxybutyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101062094
(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101245126
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[3-[2-(2-methylphenyl)phenyl]propyl]-3H-1,4-benzodiazepin-2-one
CID 143199536
7-chloro-3-[(3-ethylphenyl)methyl]-1-methyl-5-(4-methylphenyl)-3H-1,4-benzodiazepin-2-one
CID 145475789
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
7-chloro-5-(4-fluorophenyl)-1-methyl-3-[(2-propan-2-ylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 68557374
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
3-(5-amino-1-phenylpyrazol-3-yl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 11775068

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 167076834) is 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(CCN)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is YSZAUPLRXYCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-22-16-8-7-13(19)11-14(16)17(12-5-3-2-4-6-12)21-15(9-10-20)18(22)23/h2-8,11,15H,9-10,20H2,1H3.
What are the key properties of 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 327.82 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 167076834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).