(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one

C28H32FN3O3 — CID 163627012

IUPAC(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one
SMILESC=C(CCCF)Cc1ccc(-c2ccc(C3CC[C@H](Cn4cc(CO)nn4)OC3=O)cc2C)cc1
InChIInChI=1S/C28H32FN3O3/c1-19(4-3-13-29)14-21-5-7-22(8-6-21)26-11-9-23(15-20(26)2)27-12-10-25(35-28(27)34)17-32-16-24(18-33)30-31-32/h5-9,11,15-16,25,27,33H,1,3-4,10,12-14,17-18H2,2H3/t25-,27?/m1/s1
InChIKeyHSWLMCPSUOMYBQ-CSMDKSQMSA-N
MW477.58 g/mol
LogP5.08
Rot. Bonds10

About (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one

(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one (PubChem CID 163627012) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one
PubChem CID163627012
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one
SMILESC=C(CCCF)Cc1ccc(-c2ccc(C3CC[C@H](Cn4cc(CO)nn4)OC3=O)cc2C)cc1
InChIInChI=1S/C28H32FN3O3/c1-19(4-3-13-29)14-21-5-7-22(8-6-21)26-11-9-23(15-20(26)2)27-12-10-25(35-28(27)34)17-32-16-24(18-33)30-31-32/h5-9,11,15-16,25,27,33H,1,3-4,10,12-14,17-18H2,2H3/t25-,27?/m1/s1
InChIKeyHSWLMCPSUOMYBQ-CSMDKSQMSA-N
XLogP5.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one?
The IUPAC name of (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one (CID 163627012) is (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one.
What is the SMILES notation for (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one?
The canonical SMILES for (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one is C=C(CCCF)Cc1ccc(-c2ccc(C3CC[C@H](Cn4cc(CO)nn4)OC3=O)cc2C)cc1.
What is the InChIKey of (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one?
The InChIKey is HSWLMCPSUOMYBQ-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19(4-3-13-29)14-21-5-7-22(8-6-21)26-11-9-23(15-20(26)2)27-12-10-25(35-28(27)34)17-32-16-24(18-33)30-31-32/h5-9,11,15-16,25,27,33H,1,3-4,10,12-14,17-18H2,2H3/t25-,27?/m1/s1.
What are the key properties of (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one?
(6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one has a molecular weight of 477.58 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[4-[4-(5-fluoro-2-methylidenepentyl)phenyl]-3-methylphenyl]-6-[[4-(hydroxymethyl)triazol-1-yl]methyl]oxan-2-one is sourced from PubChem (CID 163627012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).