N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide

C27H38FN5O2 — CID 155791928

About N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide

N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 155791928) has the molecular formula C27H38FN5O2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
• PubChem CID: 155791928
• Molecular Formula: C27H38FN5O2
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.30
• IUPAC Name: N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide
• SMILES: Cn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC5CCC5)nc4CC3)CC2)cn1
• InChI: InChI=1S/C27H38FN5O2/c1-32-19-20(18-29-32)17-25(34)30-22-7-11-27(28,12-8-22)13-16-33-14-9-21-5-6-26(31-24(21)10-15-33)35-23-3-2-4-23/h5-6,18-19,22-23H,2-4,7-17H2,1H3,(H,30,34)
• InChIKey: VIBQJDQSQVVZMZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?

The IUPAC name of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 155791928) is N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide.

What is the SMILES notation for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?

The canonical SMILES for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OC5CCC5)nc4CC3)CC2)cn1.

What is the InChIKey of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?

The InChIKey is VIBQJDQSQVVZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O2/c1-32-19-20(18-29-32)17-25(34)30-22-7-11-27(28,12-8-22)13-16-33-14-9-21-5-6-26(31-24(21)10-15-33)35-23-3-2-4-23/h5-6,18-19,22-23H,2-4,7-17H2,1H3,(H,30,34).

What are the key properties of N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide?

N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 483.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-cyclobutyloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]-4-fluorocyclohexyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155791928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).