2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C44H38F4N2O4 — CID 165088028

IUPAC2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23
InChIInChI=1S/2C22H19F2NO2/c2*23-14-8-16-20(26)11-27-10-17-21(16)19(9-14)25-22(17)15-6-5-13(7-18(15)24)12-3-1-2-4-12/h2*5-9,12,25H,1-4,10-11H2
InChIKeyWFNDOFQQVFRAEZ-UHFFFAOYSA-N
MW734.79 g/mol
LogP10.97
Rot. Bonds4

About 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165088028) has the molecular formula C44H38F4N2O4 and a molecular weight of 734.79 g/mol. Its IUPAC name is 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165088028
Molecular FormulaC44H38F4N2O4
Molecular Weight734.79 g/mol
Exact Mass734.28
IUPAC Name2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23
InChIInChI=1S/2C22H19F2NO2/c2*23-14-8-16-20(26)11-27-10-17-21(16)19(9-14)25-22(17)15-6-5-13(7-18(15)24)12-3-1-2-4-12/h2*5-9,12,25H,1-4,10-11H2
InChIKeyWFNDOFQQVFRAEZ-UHFFFAOYSA-N
XLogP10.97
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.79
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165088028) is 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc(C4CCCC4)cc3F)[nH]c3cc(F)cc1c23.
What is the InChIKey of 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is WFNDOFQQVFRAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19F2NO2/c2*23-14-8-16-20(26)11-27-10-17-21(16)19(9-14)25-22(17)15-6-5-13(7-18(15)24)12-3-1-2-4-12/h2*5-9,12,25H,1-4,10-11H2.
What are the key properties of 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 734.79 g/mol, XLogP of 10.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165088028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).