1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C20H16FN7O2 — CID 153307048

IUPAC1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)cn6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C20H16FN7O2/c1-27-8-23-19-17(27)20(29)28(9-24-19)7-15-25-18(26-30-15)16-12-4-10(5-13(12)16)14-3-2-11(21)6-22-14/h2-4,6,8-9,12-13,16H,5,7H2,1H3/t12-,13+,16+/m0/s1
InChIKeyNPUDHMAZVHROFR-WOSRLPQWSA-N
MW405.39 g/mol
LogP1.91
Rot. Bonds4

About 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 153307048) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID153307048
Molecular FormulaC20H16FN7O2
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)cn6)C[C@H]54)no3)c(=O)c21
InChIInChI=1S/C20H16FN7O2/c1-27-8-23-19-17(27)20(29)28(9-24-19)7-15-25-18(26-30-15)16-12-4-10(5-13(12)16)14-3-2-11(21)6-22-14/h2-4,6,8-9,12-13,16H,5,7H2,1H3/t12-,13+,16+/m0/s1
InChIKeyNPUDHMAZVHROFR-WOSRLPQWSA-N
XLogP1.91
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 153307048) is 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4[C@H]5C=C(c6ccc(F)cn6)C[C@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is NPUDHMAZVHROFR-WOSRLPQWSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-27-8-23-19-17(27)20(29)28(9-24-19)7-15-25-18(26-30-15)16-12-4-10(5-13(12)16)14-3-2-11(21)6-22-14/h2-4,6,8-9,12-13,16H,5,7H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 405.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5R,6S)-3-(5-fluoro-2-pyridinyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 153307048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).