(2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide

C25H27FN4O2 — CID 175406098

About (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175406098) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 175406098
• Molecular Formula: C25H27FN4O2
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.21
• IUPAC Name: (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#CC(CC1(C#N)C=CC(c2ccccc2)=CC1(F)C1CC1)NC(=O)[C@@H]1CNCCCO1
• InChI: InChI=1S/C25H27FN4O2/c26-25(20-7-8-20)13-19(18-5-2-1-3-6-18)9-10-24(25,17-28)14-21(15-27)30-23(31)22-16-29-11-4-12-32-22/h1-3,5-6,9-10,13,20-22,29H,4,7-8,11-12,14,16H2,(H,30,31)/t21?,22-,24?,25?/m0/s1
• InChIKey: IXINKYPOIOFCLW-WEBDHAAZSA-N
• XLogP: 3.05
• TPSA: 97.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide (CID 175406098) is (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide is N#CC(CC1(C#N)C=CC(c2ccccc2)=CC1(F)C1CC1)NC(=O)[C@@H]1CNCCCO1.

What is the InChIKey of (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is IXINKYPOIOFCLW-WEBDHAAZSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-25(20-7-8-20)13-19(18-5-2-1-3-6-18)9-10-24(25,17-28)14-21(15-27)30-23(31)22-16-29-11-4-12-32-22/h1-3,5-6,9-10,13,20-22,29H,4,7-8,11-12,14,16H2,(H,30,31)/t21?,22-,24?,25?/m0/s1.

What are the key properties of (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).