7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine

C28H24FN5 — CID 123301580

IUPAC7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine
SMILESCc1cc(-c2ncc(CNc3nccc4c3C=NC(c3cccc(F)c3)=CC4)cc2C)ccn1
InChIInChI=1S/C28H24FN5/c1-18-12-20(15-33-27(18)23-9-10-30-19(2)13-23)16-34-28-25-17-32-26(7-6-21(25)8-11-31-28)22-4-3-5-24(29)14-22/h3-5,7-15,17H,6,16H2,1-2H3,(H,31,34)
InChIKeyCOKLSIRBZKEADB-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.92
Rot. Bonds5

About 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine

7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine (PubChem CID 123301580) has the molecular formula C28H24FN5 and a molecular weight of 449.53 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine.

Molecular Properties

Compound Name7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine
PubChem CID123301580
Molecular FormulaC28H24FN5
Molecular Weight449.53 g/mol
Exact Mass449.20
IUPAC Name7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine
SMILESCc1cc(-c2ncc(CNc3nccc4c3C=NC(c3cccc(F)c3)=CC4)cc2C)ccn1
InChIInChI=1S/C28H24FN5/c1-18-12-20(15-33-27(18)23-9-10-30-19(2)13-23)16-34-28-25-17-32-26(7-6-21(25)8-11-31-28)22-4-3-5-24(29)14-22/h3-5,7-15,17H,6,16H2,1-2H3,(H,31,34)
InChIKeyCOKLSIRBZKEADB-UHFFFAOYSA-N
XLogP5.92
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine?
The IUPAC name of 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine (CID 123301580) is 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine.
What is the SMILES notation for 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine?
The canonical SMILES for 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine is Cc1cc(-c2ncc(CNc3nccc4c3C=NC(c3cccc(F)c3)=CC4)cc2C)ccn1.
What is the InChIKey of 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine?
The InChIKey is COKLSIRBZKEADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5/c1-18-12-20(15-33-27(18)23-9-10-30-19(2)13-23)16-34-28-25-17-32-26(7-6-21(25)8-11-31-28)22-4-3-5-24(29)14-22/h3-5,7-15,17H,6,16H2,1-2H3,(H,31,34).
What are the key properties of 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine?
7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine has a molecular weight of 449.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5H-pyrido[3,4-c]azepin-1-amine is sourced from PubChem (CID 123301580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).