7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C26H23F2N5O2 — CID 71586416

IUPAC7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCc4ccc(=O)[nH]c4CC3)n2)ccc1F
InChIInChI=1S/C26H23F2N5O2/c1-16-14-19(4-8-21(16)28)25-30-26(18-2-6-20(27)7-3-18)33(31-25)15-24(35)32-12-10-17-5-9-23(34)29-22(17)11-13-32/h2-9,14H,10-13,15H2,1H3,(H,29,34)
InChIKeyPEJSWAMROQKTHS-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.51
Rot. Bonds4

About 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 71586416) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID71586416
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC Name7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCc4ccc(=O)[nH]c4CC3)n2)ccc1F
InChIInChI=1S/C26H23F2N5O2/c1-16-14-19(4-8-21(16)28)25-30-26(18-2-6-20(27)7-3-18)33(31-25)15-24(35)32-12-10-17-5-9-23(34)29-22(17)11-13-32/h2-9,14H,10-13,15H2,1H3,(H,29,34)
InChIKeyPEJSWAMROQKTHS-UHFFFAOYSA-N
XLogP3.51
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 71586416) is 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is Cc1cc(-c2nc(-c3ccc(F)cc3)n(CC(=O)N3CCc4ccc(=O)[nH]c4CC3)n2)ccc1F.
What is the InChIKey of 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is PEJSWAMROQKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c1-16-14-19(4-8-21(16)28)25-30-26(18-2-6-20(27)7-3-18)33(31-25)15-24(35)32-12-10-17-5-9-23(34)29-22(17)11-13-32/h2-9,14H,10-13,15H2,1H3,(H,29,34).
What are the key properties of 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 475.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 71586416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).