(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

C32H41FN6O5 — CID 176593834

IUPAC(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC3=O)nc(OCC34CCCN3C[C@H](F)C4)c21
InChIInChI=1S/C32H41FN6O5/c1-2-38-24-28(39(30(38)41)21-8-6-15-42-18-21)34-27(35-29(24)43-19-31-11-7-14-37(31)17-20(33)16-31)25-22-9-5-13-32(26(22)36-44-25)12-4-3-10-23(32)40/h20-21H,2-19H2,1H3/t20-,21-,31?,32-/m1/s1
InChIKeyMUXXIOCPIVIVIU-SWPANUKQSA-N
MW608.72 g/mol
LogP4.29
Rot. Bonds6

About (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 176593834) has the molecular formula C32H41FN6O5 and a molecular weight of 608.72 g/mol. Its IUPAC name is (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID176593834
Molecular FormulaC32H41FN6O5
Molecular Weight608.72 g/mol
Exact Mass608.31
IUPAC Name(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC3=O)nc(OCC34CCCN3C[C@H](F)C4)c21
InChIInChI=1S/C32H41FN6O5/c1-2-38-24-28(39(30(38)41)21-8-6-15-42-18-21)34-27(35-29(24)43-19-31-11-7-14-37(31)17-20(33)16-31)25-22-9-5-13-32(26(22)36-44-25)12-4-3-10-23(32)40/h20-21H,2-19H2,1H3/t20-,21-,31?,32-/m1/s1
InChIKeyMUXXIOCPIVIVIU-SWPANUKQSA-N
XLogP4.29
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-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-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one (CID 176593834) is (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is CCn1c(=O)n([C@@H]2CCCOC2)c2nc(-c3onc4c3CCC[C@@]43CCCCC3=O)nc(OCC34CCCN3C[C@H](F)C4)c21.
What is the InChIKey of (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is MUXXIOCPIVIVIU-SWPANUKQSA-N. The full InChI is InChI=1S/C32H41FN6O5/c1-2-38-24-28(39(30(38)41)21-8-6-15-42-18-21)34-27(35-29(24)43-19-31-11-7-14-37(31)17-20(33)16-31)25-22-9-5-13-32(26(22)36-44-25)12-4-3-10-23(32)40/h20-21H,2-19H2,1H3/t20-,21-,31?,32-/m1/s1.
What are the key properties of (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 608.72 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[7-ethyl-6-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-[(3R)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 176593834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).