(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C30H39FN6O5 — CID 172612344

IUPAC(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1[C@H](F)CCN1C
InChIInChI=1S/C30H39FN6O5/c1-4-20(22-19(31)10-14-35(22)2)41-28-23-27(37(29(39)36(23)3)17-11-15-40-16-17)32-26(33-28)24-18-8-7-13-30(25(18)34-42-24)12-6-5-9-21(30)38/h17,19-20,22H,4-16H2,1-3H3/t17-,19-,20+,22+,30-/m1/s1
InChIKeyXMPJYNZSNOFUDW-ZWJIRKLBSA-N
MW582.68 g/mol
LogP3.66
Rot. Bonds6

About (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 172612344) has the molecular formula C30H39FN6O5 and a molecular weight of 582.68 g/mol. Its IUPAC name is (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID172612344
Molecular FormulaC30H39FN6O5
Molecular Weight582.68 g/mol
Exact Mass582.30
IUPAC Name(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1[C@H](F)CCN1C
InChIInChI=1S/C30H39FN6O5/c1-4-20(22-19(31)10-14-35(22)2)41-28-23-27(37(29(39)36(23)3)17-11-15-40-16-17)32-26(33-28)24-18-8-7-13-30(25(18)34-42-24)12-6-5-9-21(30)38/h17,19-20,22H,4-16H2,1-3H3/t17-,19-,20+,22+,30-/m1/s1
InChIKeyXMPJYNZSNOFUDW-ZWJIRKLBSA-N
XLogP3.66
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 172612344) is (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is CC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1[C@H](F)CCN1C.
What is the InChIKey of (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is XMPJYNZSNOFUDW-ZWJIRKLBSA-N. The full InChI is InChI=1S/C30H39FN6O5/c1-4-20(22-19(31)10-14-35(22)2)41-28-23-27(37(29(39)36(23)3)17-11-15-40-16-17)32-26(33-28)24-18-8-7-13-30(25(18)34-42-24)12-6-5-9-21(30)38/h17,19-20,22H,4-16H2,1-3H3/t17-,19-,20+,22+,30-/m1/s1.
What are the key properties of (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 582.68 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[6-[(1S)-1-[(2R,3R)-3-fluoro-1-methylpyrrolidin-2-yl]propoxy]-7-methyl-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 172612344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).