(7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C22H26ClFN4O3 — CID 172612853

About (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 172612853) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 172612853
• Molecular Formula: C22H26ClFN4O3
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.17
• IUPAC Name: (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: CN1C[C@@H](F)C[C@H]1COc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
• InChI: InChI=1S/C22H26ClFN4O3/c1-28-11-13(24)9-14(28)12-30-18-10-17(23)25-21(26-18)19-15-5-4-8-22(20(15)31-27-19)7-3-2-6-16(22)29/h10,13-14H,2-9,11-12H2,1H3/t13-,14-,22+/m0/s1
• InChIKey: ZTJFKLDRHGHROA-FBJOKTGGSA-N
• XLogP: 3.92
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 172612853) is (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is CN1C[C@@H](F)C[C@H]1COc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.

What is the InChIKey of (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is ZTJFKLDRHGHROA-FBJOKTGGSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-28-11-13(24)9-14(28)12-30-18-10-17(23)25-21(26-18)19-15-5-4-8-22(20(15)31-27-19)7-3-2-6-16(22)29/h10,13-14H,2-9,11-12H2,1H3/t13-,14-,22+/m0/s1.

What are the key properties of (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 448.93 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 172612853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).