N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine

C15H16ClFN4 — CID 134807735

IUPACN-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
SMILESCN1CCNc2cc(Nc3ccc(F)c(Cl)c3)ncc2C1
InChIInChI=1S/C15H16ClFN4/c1-21-5-4-18-14-7-15(19-8-10(14)9-21)20-11-2-3-13(17)12(16)6-11/h2-3,6-8,18H,4-5,9H2,1H3,(H,19,20)
InChIKeyRZRAUMOFJDLAPB-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.47
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine

N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine (PubChem CID 134807735) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
PubChem CID134807735
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine
SMILESCN1CCNc2cc(Nc3ccc(F)c(Cl)c3)ncc2C1
InChIInChI=1S/C15H16ClFN4/c1-21-5-4-18-14-7-15(19-8-10(14)9-21)20-11-2-3-13(17)12(16)6-11/h2-3,6-8,18H,4-5,9H2,1H3,(H,19,20)
InChIKeyRZRAUMOFJDLAPB-UHFFFAOYSA-N
XLogP3.47
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine (CID 134807735) is N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine is CN1CCNc2cc(Nc3ccc(F)c(Cl)c3)ncc2C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
The InChIKey is RZRAUMOFJDLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-21-5-4-18-14-7-15(19-8-10(14)9-21)20-11-2-3-13(17)12(16)6-11/h2-3,6-8,18H,4-5,9H2,1H3,(H,19,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine?
N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine has a molecular weight of 306.77 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-8-amine is sourced from PubChem (CID 134807735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).