N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine

C16H13ClFN3O — CID 57005308

IUPACN-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine
SMILESONCC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H13ClFN3O/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(21-15)9-20-22/h1-7,20,22H,8-9H2
InChIKeyWDTVFDJMJQEJJR-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.38
Rot. Bonds3

About N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine

N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine (PubChem CID 57005308) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine
PubChem CID57005308
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC NameN-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine
SMILESONCC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H13ClFN3O/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(21-15)9-20-22/h1-7,20,22H,8-9H2
InChIKeyWDTVFDJMJQEJJR-UHFFFAOYSA-N
XLogP3.38
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-chlorobenzophenone oxime
CID 5398630
Methanone, (2-amino-5-chlorophenyl)phenyl-, oxime
CID 86654
(2-Amino-5-chlorophenyl)(2-chlorophenyl)methanone oxime
CID 117414
7-Chloro-2-methoxy-5-phenyl-3H-1,4-benzodiazepine
CID 624942
3H-1,4-Benzodiazepine, 7-chloro-2-dimethylamino-5-phenyl-, 4-oxide
CID 19404
3H-1,4-Benzodiazepine, 7-chloro-5-phenyl-
CID 27855
N-Desmethyl-N(4)-desoxychlordiazepoxide
CID 165626
(NZ)-N-[(2-amino-5-chlorophenyl)-phenylmethylidene]hydroxylamine
CID 5357739
2-Amino-2',5-dichlorobenzophenone oxime
CID 5486403
7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
7-chloro-5-(2-fluorophenyl)-2-(nitromethyl)-3H-1,4-benzodiazepine
CID 54029321
[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]oxy-trimethylsilane
CID 91743850

Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine?
The IUPAC name of N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine (CID 57005308) is N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine.
What is the SMILES notation for N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine?
The canonical SMILES for N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine is ONCC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine?
The InChIKey is WDTVFDJMJQEJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)18)19-8-11(21-15)9-20-22/h1-7,20,22H,8-9H2.
What are the key properties of N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine?
N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine has a molecular weight of 317.75 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]methyl]hydroxylamine is sourced from PubChem (CID 57005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).