4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one

C19H24FNO3 — CID 154817257

IUPAC4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H24FNO3/c20-14-6-4-13(5-7-14)2-1-3-18(23)21-10-16-15(11-22)17-8-9-19(16,12-21)24-17/h4-7,15-17,22H,1-3,8-12H2/t15-,16+,17+,19+/m0/s1
InChIKeyCWULTCMIWHABJP-DODZYUBVSA-N
MW333.40 g/mol
LogP2.15
Rot. Bonds5

About 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one

4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one (PubChem CID 154817257) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one
PubChem CID154817257
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H24FNO3/c20-14-6-4-13(5-7-14)2-1-3-18(23)21-10-16-15(11-22)17-8-9-19(16,12-21)24-17/h4-7,15-17,22H,1-3,8-12H2/t15-,16+,17+,19+/m0/s1
InChIKeyCWULTCMIWHABJP-DODZYUBVSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one (CID 154817257) is 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one is O=C(CCCc1ccc(F)cc1)N1C[C@@H]2[C@H](CO)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one?
The InChIKey is CWULTCMIWHABJP-DODZYUBVSA-N. The full InChI is InChI=1S/C19H24FNO3/c20-14-6-4-13(5-7-14)2-1-3-18(23)21-10-16-15(11-22)17-8-9-19(16,12-21)24-17/h4-7,15-17,22H,1-3,8-12H2/t15-,16+,17+,19+/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one?
4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one has a molecular weight of 333.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]butan-1-one is sourced from PubChem (CID 154817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).