13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

C14H11F2N3O3S — CID 165135423

IUPAC13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)C(C(F)F)OCC2O
InChIInChI=1S/C14H11F2N3O3S/c15-13(16)11-9-6-1-8(5-2-17-18-3-5)23-12(6)14(21)19-10(9)7(20)4-22-11/h1-3,7,11,13,20H,4H2,(H,17,18)(H,19,21)
InChIKeyPMUPMTBYBUCITR-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.35
Rot. Bonds2

About 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135423) has the molecular formula C14H11F2N3O3S and a molecular weight of 339.32 g/mol. Its IUPAC name is 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135423
Molecular FormulaC14H11F2N3O3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC Name13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)C(C(F)F)OCC2O
InChIInChI=1S/C14H11F2N3O3S/c15-13(16)11-9-6-1-8(5-2-17-18-3-5)23-12(6)14(21)19-10(9)7(20)4-22-11/h1-3,7,11,13,20H,4H2,(H,17,18)(H,19,21)
InChIKeyPMUPMTBYBUCITR-UHFFFAOYSA-N
XLogP2.35
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one with MolForge

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Related Compounds

6-methyl-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135663
10-amino-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135474
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617
(10R)-10-tert-butyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135765
10-chloro-10-methyl-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135600
(10S)-10-(1-fluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one;hafnium
CID 165135658
10-cyclopentyl-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135685
8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135673
2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 67077304
(10S)-10-tert-butyl-10-hydroxy-4-pyridazin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135646
9-(2-hydroxypropan-2-yl)-6-methyl-3-(1H-pyrazol-4-yl)-5-oxa-2-thia-10-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-11-one
CID 170348372
4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-10-propan-2-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135735

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135423) is 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)C(C(F)F)OCC2O.
What is the InChIKey of 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is PMUPMTBYBUCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3S/c15-13(16)11-9-6-1-8(5-2-17-18-3-5)23-12(6)14(21)19-10(9)7(20)4-22-11/h1-3,7,11,13,20H,4H2,(H,17,18)(H,19,21).
What are the key properties of 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 339.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).