(7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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

C29H37FN6O5 — CID 176593808

IUPAC(7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1[C@@H](F)CCN1C
InChIInChI=1S/C29H37FN6O5/c1-16(21-19(30)9-13-34(21)2)40-27-22-26(36(28(38)35(22)3)17-10-14-39-15-17)31-25(32-27)23-18-7-6-12-29(24(18)33-41-23)11-5-4-8-20(29)37/h16-17,19,21H,4-15H2,1-3H3/t16-,17+,19-,21+,29+/m0/s1
InChIKeyDJFYXCAENXBYJY-HMMDLYANSA-N
MW568.65 g/mol
LogP3.27
Rot. Bonds5

About (7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 176593808) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is (7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 CID176593808
Molecular FormulaC29H37FN6O5
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Name(7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC2=O)nc2c1n(C)c(=O)n2[C@@H]1CCOC1)[C@@H]1[C@@H](F)CCN1C
InChIInChI=1S/C29H37FN6O5/c1-16(21-19(30)9-13-34(21)2)40-27-22-26(36(28(38)35(22)3)17-10-14-39-15-17)31-25(32-27)23-18-7-6-12-29(24(18)33-41-23)11-5-4-8-20(29)37/h16-17,19,21H,4-15H2,1-3H3/t16-,17+,19-,21+,29+/m0/s1
InChIKeyDJFYXCAENXBYJY-HMMDLYANSA-N
XLogP3.27
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 176593808) is (7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 C[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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 DJFYXCAENXBYJY-HMMDLYANSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-16(21-19(30)9-13-34(21)2)40-27-22-26(36(28(38)35(22)3)17-10-14-39-15-17)31-25(32-27)23-18-7-6-12-29(24(18)33-41-23)11-5-4-8-20(29)37/h16-17,19,21H,4-15H2,1-3H3/t16-,17+,19-,21+,29+/m0/s1.
What are the key properties of (7S)-3-[6-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 568.65 g/mol, XLogP of 3.27, 5 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,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 176593808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).