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

C16H12ClFN4O — CID 11255995

IUPACN-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide
SMILESCN(N=O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H12ClFN4O/c1-22(21-23)15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3
InChIKeyVXCCGNWORHEEDF-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.97
Rot. Bonds2

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

N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide (PubChem CID 11255995) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide
PubChem CID11255995
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide
SMILESCN(N=O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C16H12ClFN4O/c1-22(21-23)15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3
InChIKeyVXCCGNWORHEEDF-UHFFFAOYSA-N
XLogP3.97
TPSA57.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide?
The IUPAC name of N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide (CID 11255995) is N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide.
What is the SMILES notation for N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide?
The canonical SMILES for N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide is CN(N=O)C1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide?
The InChIKey is VXCCGNWORHEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-22(21-23)15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3.
What are the key properties of N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide?
N-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-N-methylnitrous amide has a molecular weight of 330.75 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 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]-N-methylnitrous amide is sourced from PubChem (CID 11255995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).