(10S)-10-(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 165135441

IUPAC(10S)-10-(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)COC[C@]2(O)C(F)F
InChIInChI=1S/C14H11F2N3O3S/c15-13(16)14(21)5-22-4-8-7-1-9(6-2-17-18-3-6)23-10(7)12(20)19-11(8)14/h1-3,13,21H,4-5H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyCRSJUPSFNIFEFK-CQSZACIVSA-N
MW339.32 g/mol
LogP1.96
Rot. Bonds2

About (10S)-10-(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

(10S)-10-(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 165135441) has the molecular formula C14H11F2N3O3S and a molecular weight of 339.32 g/mol. Its IUPAC name is (10S)-10-(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 Name(10S)-10-(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 CID165135441
Molecular FormulaC14H11F2N3O3S
Molecular Weight339.32 g/mol
Exact Mass339.05
IUPAC Name(10S)-10-(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)COC[C@]2(O)C(F)F
InChIInChI=1S/C14H11F2N3O3S/c15-13(16)14(21)5-22-4-8-7-1-9(6-2-17-18-3-6)23-10(7)12(20)19-11(8)14/h1-3,13,21H,4-5H2,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyCRSJUPSFNIFEFK-CQSZACIVSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-(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 (10S)-10-(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 165135441) is (10S)-10-(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 (10S)-10-(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 (10S)-10-(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)COC[C@]2(O)C(F)F.
What is the InChIKey of (10S)-10-(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 CRSJUPSFNIFEFK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H11F2N3O3S/c15-13(16)14(21)5-22-4-8-7-1-9(6-2-17-18-3-6)23-10(7)12(20)19-11(8)14/h1-3,13,21H,4-5H2,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (10S)-10-(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?
(10S)-10-(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 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(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 165135441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).