[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine

C16H13ClFN3 — CID 70083766

IUPAC[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine
SMILESNCC1=CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,9,21H,8,19H2
InChIKeyKHXKKNVMPFLSIF-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.54
Rot. Bonds2

About [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine

[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine (PubChem CID 70083766) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine.

Molecular Properties

Compound Name[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine
PubChem CID70083766
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine
SMILESNCC1=CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H13ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,9,21H,8,19H2
InChIKeyKHXKKNVMPFLSIF-UHFFFAOYSA-N
XLogP3.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
CID 118572805
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]-2-(ethoxycarbonylamino)acetic acid
CID 70606672
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
CID 21431654
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 62112168
7-chloro-5-[2-(chloromethyl)phenyl]-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 166935015
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
[2-[2-(aminomethyl)-4-chlorophenyl]phenyl]methanamine
CID 143648199
potassium;7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one;hydride
CID 175366173
7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
CID 171509460

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine?
The IUPAC name of [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine (CID 70083766) is [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine.
What is the SMILES notation for [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine?
The canonical SMILES for [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine is NCC1=CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.
What is the InChIKey of [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine?
The InChIKey is KHXKKNVMPFLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,9,21H,8,19H2.
What are the key properties of [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine?
[7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine has a molecular weight of 301.75 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-yl]methanamine is sourced from PubChem (CID 70083766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).