5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine

C17H16FN3 — CID 22153712

IUPAC5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine
SMILESCc1cc2c(cc1C)C(c1ccc(F)cc1)=NCC(N)=N2
InChIInChI=1S/C17H16FN3/c1-10-7-14-15(8-11(10)2)21-16(19)9-20-17(14)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3,(H2,19,21)
InChIKeyQXWWDOUEZQQWLI-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.28
Rot. Bonds1

About 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine

5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine (PubChem CID 22153712) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine
PubChem CID22153712
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine
SMILESCc1cc2c(cc1C)C(c1ccc(F)cc1)=NCC(N)=N2
InChIInChI=1S/C17H16FN3/c1-10-7-14-15(8-11(10)2)21-16(19)9-20-17(14)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3,(H2,19,21)
InChIKeyQXWWDOUEZQQWLI-UHFFFAOYSA-N
XLogP3.28
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine (CID 22153712) is 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine is Cc1cc2c(cc1C)C(c1ccc(F)cc1)=NCC(N)=N2.
What is the InChIKey of 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine?
The InChIKey is QXWWDOUEZQQWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-10-7-14-15(8-11(10)2)21-16(19)9-20-17(14)12-3-5-13(18)6-4-12/h3-8H,9H2,1-2H3,(H2,19,21).
What are the key properties of 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine?
5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine has a molecular weight of 281.33 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7,8-dimethyl-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 22153712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).