6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C42H36F4N4O4 — CID 165025265

IUPAC6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc([C@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/2C21H18F2N2O2/c2*22-12-7-14-19(26)10-27-9-15-20(14)18(8-12)25-21(15)11-3-4-13(16(23)6-11)17-2-1-5-24-17/h2*3-4,6-8,17,24-25H,1-2,5,9-10H2/t2*17-/m10/s1
InChIKeyLUAWKYROBZMBGU-QAOGLABXSA-N
MW736.77 g/mol
LogP8.50
Rot. Bonds4

About 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165025265) has the molecular formula C42H36F4N4O4 and a molecular weight of 736.77 g/mol. Its IUPAC name is 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165025265
Molecular FormulaC42H36F4N4O4
Molecular Weight736.77 g/mol
Exact Mass736.27
IUPAC Name6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc([C@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/2C21H18F2N2O2/c2*22-12-7-14-19(26)10-27-9-15-20(14)18(8-12)25-21(15)11-3-4-13(16(23)6-11)17-2-1-5-24-17/h2*3-4,6-8,17,24-25H,1-2,5,9-10H2/t2*17-/m10/s1
InChIKeyLUAWKYROBZMBGU-QAOGLABXSA-N
XLogP8.50
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.77
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165108492
6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033520
12,12-dideuterio-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762281
12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762296
2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164964042
2-[6-[(2R)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[6-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164985404
2-[4-[(2S)-2-deuteriopyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165082211
2-[3-fluoro-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165047132
2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165046172
6-fluoro-2-[3-fluoro-4-[(3R)-piperidin-3-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
CID 155033796
2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033514
2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164995097

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165025265) is 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc([C@@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23.O=C1COCc2c(-c3ccc([C@H]4CCCN4)c(F)c3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is LUAWKYROBZMBGU-QAOGLABXSA-N. The full InChI is InChI=1S/2C21H18F2N2O2/c2*22-12-7-14-19(26)10-27-9-15-20(14)18(8-12)25-21(15)11-3-4-13(16(23)6-11)17-2-1-5-24-17/h2*3-4,6-8,17,24-25H,1-2,5,9-10H2/t2*17-/m10/s1.
What are the key properties of 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 736.77 g/mol, XLogP of 8.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165025265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).