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

C23H28ClFN4O3 — CID 168850578

IUPAC(7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C23H28ClFN4O3/c1-13(16-10-14(25)12-29(16)2)31-19-11-18(24)26-22(27-19)20-15-6-5-9-23(21(15)32-28-20)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12H2,1-2H3/t13-,14+,16-,23+/m0/s1
InChIKeyCQCMAPHYYZYTKX-JTKOCOCTSA-N
MW462.95 g/mol
LogP4.31
Rot. Bonds4

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

(7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850578) has the molecular formula C23H28ClFN4O3 and a molecular weight of 462.95 g/mol. Its IUPAC name is (7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850578
Molecular FormulaC23H28ClFN4O3
Molecular Weight462.95 g/mol
Exact Mass462.18
IUPAC Name(7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C23H28ClFN4O3/c1-13(16-10-14(25)12-29(16)2)31-19-11-18(24)26-22(27-19)20-15-6-5-9-23(21(15)32-28-20)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12H2,1-2H3/t13-,14+,16-,23+/m0/s1
InChIKeyCQCMAPHYYZYTKX-JTKOCOCTSA-N
XLogP4.31
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850578) is (7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(Cl)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is CQCMAPHYYZYTKX-JTKOCOCTSA-N. The full InChI is InChI=1S/C23H28ClFN4O3/c1-13(16-10-14(25)12-29(16)2)31-19-11-18(24)26-22(27-19)20-15-6-5-9-23(21(15)32-28-20)8-4-3-7-17(23)30/h11,13-14,16H,3-10,12H2,1-2H3/t13-,14+,16-,23+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 462.95 g/mol, XLogP of 4.31, 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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).