(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C29H39FN6O4 — CID 168850376

IUPAC(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H39FN6O4/c1-18(21-12-19(30)14-35(21)2)39-24-13-23(36-11-10-31-28(15-36)16-38-17-28)32-27(33-24)25-20-6-5-9-29(26(20)40-34-25)8-4-3-7-22(29)37/h13,18-19,21,31H,3-12,14-17H2,1-2H3/t18-,19+,21-,29+/m0/s1
InChIKeyNYCDCAVJKMRKFQ-VOVHFRMASA-N
MW554.67 g/mol
LogP2.84
Rot. Bonds5

About (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168850376) has the molecular formula C29H39FN6O4 and a molecular weight of 554.67 g/mol. Its IUPAC name is (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168850376
Molecular FormulaC29H39FN6O4
Molecular Weight554.67 g/mol
Exact Mass554.30
IUPAC Name(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H39FN6O4/c1-18(21-12-19(30)14-35(21)2)39-24-13-23(36-11-10-31-28(15-36)16-38-17-28)32-27(33-24)25-20-6-5-9-29(26(20)40-34-25)8-4-3-7-22(29)37/h13,18-19,21,31H,3-12,14-17H2,1-2H3/t18-,19+,21-,29+/m0/s1
InChIKeyNYCDCAVJKMRKFQ-VOVHFRMASA-N
XLogP2.84
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168850376) is (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is NYCDCAVJKMRKFQ-VOVHFRMASA-N. The full InChI is InChI=1S/C29H39FN6O4/c1-18(21-12-19(30)14-35(21)2)39-24-13-23(36-11-10-31-28(15-36)16-38-17-28)32-27(33-24)25-20-6-5-9-29(26(20)40-34-25)8-4-3-7-22(29)37/h13,18-19,21,31H,3-12,14-17H2,1-2H3/t18-,19+,21-,29+/m0/s1.
What are the key properties of (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 554.67 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168850376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).