13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C18H12F2N2O3S — CID 54734659

IUPAC13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)c1
InChIInChI=1S/C18H12F2N2O3S/c1-25-9-4-2-3-8(5-9)11-6-10(17(19)20)14-15-16(26-18(14)21-11)12(23)7-13(24)22-15/h2-7,17H,1H3,(H2,22,23,24)
InChIKeyKZIWVIYOYUEHOJ-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.46
Rot. Bonds3

About 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54734659) has the molecular formula C18H12F2N2O3S and a molecular weight of 374.37 g/mol. Its IUPAC name is 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54734659
Molecular FormulaC18H12F2N2O3S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCOc1cccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)c1
InChIInChI=1S/C18H12F2N2O3S/c1-25-9-4-2-3-8(5-9)11-6-10(17(19)20)14-15-16(26-18(14)21-11)12(23)7-13(24)22-15/h2-7,17H,1H3,(H2,22,23,24)
InChIKeyKZIWVIYOYUEHOJ-UHFFFAOYSA-N
XLogP4.46
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54734659) is 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is COc1cccc(-c2cc(C(F)F)c3c(n2)sc2c(O)cc(=O)[nH]c23)c1.
What is the InChIKey of 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is KZIWVIYOYUEHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3S/c1-25-9-4-2-3-8(5-9)11-6-10(17(19)20)14-15-16(26-18(14)21-11)12(23)7-13(24)22-15/h2-7,17H,1H3,(H2,22,23,24).
What are the key properties of 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 374.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-6-hydroxy-11-(3-methoxyphenyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54734659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).