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

C17H18FN3O3S — CID 165135480

IUPAC(10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3F)cc21
InChIInChI=1S/C17H18FN3O3S/c1-16(2,3)17(23)7-24-6-10-8-4-11(9-5-19-21-14(9)18)25-12(8)15(22)20-13(10)17/h4-5,23H,6-7H2,1-3H3,(H,19,21)(H,20,22)/t17-/m1/s1
InChIKeyKDLJUCWALMFQJJ-QGZVFWFLSA-N
MW363.41 g/mol
LogP2.88
Rot. Bonds1

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

(10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135480) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135480
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name(10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3F)cc21
InChIInChI=1S/C17H18FN3O3S/c1-16(2,3)17(23)7-24-6-10-8-4-11(9-5-19-21-14(9)18)25-12(8)15(22)20-13(10)17/h4-5,23H,6-7H2,1-3H3,(H,19,21)(H,20,22)/t17-/m1/s1
InChIKeyKDLJUCWALMFQJJ-QGZVFWFLSA-N
XLogP2.88
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135417
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
(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
8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135446
10-(1,1-difluoroethyl)-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 165135450
(6S)-8,8-difluoro-6-hydroxy-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135453
8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135454
(10S)-10-hydroxy-4-(5-methyl-1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135456
(6R)-8,8-difluoro-6-(hydroxymethyl)-6-methyl-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135470
(10S)-10-[(1R)-1-fluoroethyl]-10-prop-2-enoxy-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 165135475
(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135479
(10S)-10-(1,1-difluoroethyl)-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 165135481

Frequently Asked Questions

What is the IUPAC name of (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135480) is (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is CC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3cn[nH]c3F)cc21.
What is the InChIKey of (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is KDLJUCWALMFQJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-16(2,3)17(23)7-24-6-10-8-4-11(9-5-19-21-14(9)18)25-12(8)15(22)20-13(10)17/h4-5,23H,6-7H2,1-3H3,(H,19,21)(H,20,22)/t17-/m1/s1.
What are the key properties of (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
(10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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 363.41 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-tert-butyl-4-(5-fluoro-1H-pyrazol-4-yl)-10-hydroxy-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 165135480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).