(3S,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 118152428

IUPAC(3S,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]1CO[C@@H](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-DVECYGJZSA-N
MW512.49 g/mol
LogP4.58
Rot. Bonds5

About (3S,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

(3S,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 118152428) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is (3S,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(3S,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 CID118152428
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC Name(3S,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]1CO[C@@H](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-DVECYGJZSA-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 (3S,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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Related Compounds

[5-[2-imidazol-1-yl-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 24998178
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[4-[4-(6-methoxy-3-pyridinyl)phenyl]piperazin-1-yl]purin-9-yl]oxolane-3,4-diol
CID 155537423
(2R)-1-(4-imidazo[1,2-a]pyridin-2-ylphenoxy)-3-[4-[2-(4-methoxyphenyl)phenyl]piperidin-1-yl]propan-2-ol
CID 162664377
(2R)-1-(4-imidazo[1,2-a]pyridin-2-ylphenoxy)-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]propan-2-ol
CID 162674732
2-[[(3S)-3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 168274850
[2-methoxy-5-[2-(2-methylimidazol-1-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000049
[5-[2-[2-(hydroxymethyl)imidazol-1-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 59703374
[5-[[3-[4-(8-Amino-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol
CID 118102310
US10428104, Example 12
CID 122496930

Frequently Asked Questions

What is the IUPAC name of (3S,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 (3S,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 118152428) is (3S,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 (3S,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 (3S,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]1CO[C@@H](c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(C4CCOCC4)nc3)cn21.
What is the InChIKey of (3S,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-DVECYGJZSA-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 (3S,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?
(3S,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 (3S,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 118152428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).