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

C18H13FN2O3S — CID 58837085

IUPAC5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c(F)c1
InChIInChI=1S/C18H13FN2O3S/c1-23-10-3-4-13(12(19)9-10)21-8-6-11-15-14(24-2)5-7-20-17(15)25-16(11)18(21)22/h3-9H,1-2H3
InChIKeyRKBHNVZWFHALJQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.76
Rot. Bonds3

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

5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 58837085) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID58837085
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c(F)c1
InChIInChI=1S/C18H13FN2O3S/c1-23-10-3-4-13(12(19)9-10)21-8-6-11-15-14(24-2)5-7-20-17(15)25-16(11)18(21)22/h3-9H,1-2H3
InChIKeyRKBHNVZWFHALJQ-UHFFFAOYSA-N
XLogP3.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[5-(4-methoxyphenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
CID 58837088
5-(2-fluoro-4-methoxyphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582005
[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
CID 58837075
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
2-(2,5-dimethoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 11778852
5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466256
6-chloro-3-(2,4-dimethoxyphenyl)quinazolin-4-one
CID 127029117
4,7-dimethoxyquinoline
CID 20743716
5-(2,5-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466243
11-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252305
1-(2-fluoro-5-methoxyphenyl)imidazol-2-amine
CID 106576957
1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753811

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 58837085) is 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-n2ccc3c(sc4nccc(OC)c43)c2=O)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is RKBHNVZWFHALJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-23-10-3-4-13(12(19)9-10)21-8-6-11-15-14(24-2)5-7-20-17(15)25-16(11)18(21)22/h3-9H,1-2H3.
What are the key properties of 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 356.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methoxyphenyl)-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 58837085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).