(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C31H35FN4O3 — CID 170028605

About (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170028605) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 170028605
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: N#C[C@H](Cc1ccc(-c2ccc3c(c2)C=CC32CCN(C3COC3)CC2)cc1F)NC(=O)[C@@H]1CNCCCO1
• InChI: InChI=1S/C31H35FN4O3/c32-28-16-22(2-3-24(28)15-25(17-33)35-30(37)29-18-34-10-1-13-39-29)21-4-5-27-23(14-21)6-7-31(27)8-11-36(12-9-31)26-19-38-20-26/h2-7,14,16,25-26,29,34H,1,8-13,15,18-20H2,(H,35,37)/t25-,29-/m0/s1
• InChIKey: WGXVGBGSNRUHKR-SVEHJYQDSA-N
• XLogP: 3.18
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 170028605) is (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)C=CC32CCN(C3COC3)CC2)cc1F)NC(=O)[C@@H]1CNCCCO1.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is WGXVGBGSNRUHKR-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H35FN4O3/c32-28-16-22(2-3-24(28)15-25(17-33)35-30(37)29-18-34-10-1-13-39-29)21-4-5-27-23(14-21)6-7-31(27)8-11-36(12-9-31)26-19-38-20-26/h2-7,14,16,25-26,29,34H,1,8-13,15,18-20H2,(H,35,37)/t25-,29-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1'-(oxetan-3-yl)spiro[indene-1,4'-piperidine]-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).