(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C26H23F3N4O4 — CID 139541279

IUPAC(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESO[C@@H]1COC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C4CCOCC4)nc3)cn21
InChIInChI=1S/C26H23F3N4O4/c27-18-9-21-32-22-19(34)13-36-24(16-3-1-2-4-20(16)37-26(28)29)23(22)33(21)12-17(18)15-10-30-25(31-11-15)14-5-7-35-8-6-14/h1-4,9-12,14,19,24,26,34H,5-8,13H2/t19-,24?/m1/s1
InChIKeyFNFCSFPNBSBFBL-PHSANKKPSA-N
MW512.49 g/mol
LogP4.58
Rot. Bonds5

About (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 139541279) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID139541279
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESO[C@@H]1COC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C4CCOCC4)nc3)cn21
InChIInChI=1S/C26H23F3N4O4/c27-18-9-21-32-22-19(34)13-36-24(16-3-1-2-4-20(16)37-26(28)29)23(22)33(21)12-17(18)15-10-30-25(31-11-15)14-5-7-35-8-6-14/h1-4,9-12,14,19,24,26,34H,5-8,13H2/t19-,24?/m1/s1
InChIKeyFNFCSFPNBSBFBL-PHSANKKPSA-N
XLogP4.58
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 139541279) is (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is O[C@@H]1COC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C4CCOCC4)nc3)cn21.
What is the InChIKey of (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is FNFCSFPNBSBFBL-PHSANKKPSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c27-18-9-21-32-22-19(34)13-36-24(16-3-1-2-4-20(16)37-26(28)29)23(22)33(21)12-17(18)15-10-30-25(31-11-15)14-5-7-35-8-6-14/h1-4,9-12,14,19,24,26,34H,5-8,13H2/t19-,24?/m1/s1.
What are the key properties of (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 512.49 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-[2-(oxan-4-yl)pyrimidin-5-yl]-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 139541279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).