(7S)-3-[4-chloro-6-[[(2S,4R)-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 168910496

IUPAC(7S)-3-[4-chloro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1C[C@H](F)C[C@H]1COc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=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-/m1/s1
InChIKeyZTJFKLDRHGHROA-ALLJEULLSA-N
MW448.93 g/mol
LogP3.92
Rot. Bonds4

About (7S)-3-[4-chloro-6-[[(2S,4R)-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,4R)-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 168910496) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is (7S)-3-[4-chloro-6-[[(2S,4R)-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,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168910496
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Name(7S)-3-[4-chloro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1C[C@H](F)C[C@H]1COc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=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-/m1/s1
InChIKeyZTJFKLDRHGHROA-ALLJEULLSA-N
XLogP3.92
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-6-[[(2S,4R)-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,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168910496) is (7S)-3-[4-chloro-6-[[(2S,4R)-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,4R)-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,4R)-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,4R)-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-ALLJEULLSA-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-/m1/s1.
What are the key properties of (7S)-3-[4-chloro-6-[[(2S,4R)-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,4R)-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,4R)-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 168910496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).