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

C21H21F2N3O2 — CID 155033796

IUPAC6-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
SMILESOC1NOCc2c(-c3ccc([C@H]4CCCNC4)c(F)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C21H21F2N3O2/c22-13-7-15-19-16(10-28-26-21(15)27)20(25-18(19)8-13)11-3-4-14(17(23)6-11)12-2-1-5-24-9-12/h3-4,6-8,12,21,24-27H,1-2,5,9-10H2/t12-,21?/m0/s1
InChIKeyXCJCJXQXRLUBSB-SXWUCCAISA-N
MW385.41 g/mol
LogP3.61
Rot. Bonds2

About 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

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 (PubChem CID 155033796) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID155033796
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name6-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
SMILESOC1NOCc2c(-c3ccc([C@H]4CCCNC4)c(F)c3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C21H21F2N3O2/c22-13-7-15-19-16(10-28-26-21(15)27)20(25-18(19)8-13)11-3-4-14(17(23)6-11)12-2-1-5-24-9-12/h3-4,6-8,12,21,24-27H,1-2,5,9-10H2/t12-,21?/m0/s1
InChIKeyXCJCJXQXRLUBSB-SXWUCCAISA-N
XLogP3.61
TPSA69.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1NOCc2c(-c3ccc([C@H]4CCCNC4)c(F)c3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 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?
The InChIKey is XCJCJXQXRLUBSB-SXWUCCAISA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-13-7-15-19-16(10-28-26-21(15)27)20(25-18(19)8-13)11-3-4-14(17(23)6-11)12-2-1-5-24-9-12/h3-4,6-8,12,21,24-27H,1-2,5,9-10H2/t12-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 385.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155033796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).