cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C28H33F2N3O — CID 159613071

About cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 159613071) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• PubChem CID: 159613071
• Molecular Formula: C28H33F2N3O
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
• SMILES: Cc1cc(-c2c(C#N)c(C3CC(F)(F)C3)nc3c2CCCCC3)ccn1.O=C1CCCCCC1
• InChI: InChI=1S/C21H21F2N3.C7H12O/c1-13-9-14(7-8-25-13)19-16-5-3-2-4-6-18(16)26-20(17(19)12-24)15-10-21(22,23)11-15;8-7-5-3-1-2-4-6-7/h7-9,15H,2-6,10-11H2,1H3;1-6H2
• InChIKey: MMYHYMREIYXEIL-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 66.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The IUPAC name of cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 159613071) is cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

What is the SMILES notation for cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The canonical SMILES for cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is Cc1cc(-c2c(C#N)c(C3CC(F)(F)C3)nc3c2CCCCC3)ccn1.O=C1CCCCCC1.

What is the InChIKey of cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

The InChIKey is MMYHYMREIYXEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3.C7H12O/c1-13-9-14(7-8-25-13)19-16-5-3-2-4-6-18(16)26-20(17(19)12-24)15-10-21(22,23)11-15;8-7-5-3-1-2-4-6-7/h7-9,15H,2-6,10-11H2,1H3;1-6H2.

What are the key properties of cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?

cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 465.59 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptanone;2-(3,3-difluorocyclobutyl)-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 159613071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).