(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

C18H19N3O3S — CID 165135646

IUPAC(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
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccnnc3)cc21
InChIInChI=1S/C18H19N3O3S/c1-17(2,3)18(23)9-24-8-12-11-6-13(10-4-5-19-20-7-10)25-14(11)16(22)21-15(12)18/h4-7,23H,8-9H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyIVCMSHLMTQYCLN-GOSISDBHSA-N
MW357.44 g/mol
LogP2.81
Rot. Bonds1

About (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

(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 (PubChem CID 165135646) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165135646
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(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
SMILESCC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccnnc3)cc21
InChIInChI=1S/C18H19N3O3S/c1-17(2,3)18(23)9-24-8-12-11-6-13(10-4-5-19-20-7-10)25-14(11)16(22)21-15(12)18/h4-7,23H,8-9H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyIVCMSHLMTQYCLN-GOSISDBHSA-N
XLogP2.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(10S)-10-tert-butyl-10-hydroxy-4-pyridin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135545
(10S)-10-tert-butyl-10-hydroxy-4-(2-methyl-4-pyridinyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135425
(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
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
(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
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
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
10-acetyl-10-methyl-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135639
2-[(2R)-3-amino-2-methylpropyl]-6-pyridazin-4-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137315857
2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135617

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@@]1(O)COCc2c1[nH]c(=O)c1sc(-c3ccnnc3)cc21.
What is the InChIKey of (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?
The InChIKey is IVCMSHLMTQYCLN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-17(2,3)18(23)9-24-8-12-11-6-13(10-4-5-19-20-7-10)25-14(11)16(22)21-15(12)18/h4-7,23H,8-9H2,1-3H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.44 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165135646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).