4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol

C24H20FNOS — CID 2486474

IUPAC4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol
SMILESCc1ccc(-c2c(C)c(-c3cc(F)ccc3O)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C24H20FNOS/c1-13-6-8-15(9-7-13)21-14(2)23(18-12-16(25)10-11-19(18)27)26-24-22(21)17-4-3-5-20(17)28-24/h6-12,27H,3-5H2,1-2H3
InChIKeyBFFLHQXDYLWINA-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.58
Rot. Bonds2

About 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol

4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol (PubChem CID 2486474) has the molecular formula C24H20FNOS and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol
PubChem CID2486474
Molecular FormulaC24H20FNOS
Molecular Weight389.50 g/mol
Exact Mass389.12
IUPAC Name4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol
SMILESCc1ccc(-c2c(C)c(-c3cc(F)ccc3O)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C24H20FNOS/c1-13-6-8-15(9-7-13)21-14(2)23(18-12-16(25)10-11-19(18)27)26-24-22(21)17-4-3-5-20(17)28-24/h6-12,27H,3-5H2,1-2H3
InChIKeyBFFLHQXDYLWINA-UHFFFAOYSA-N
XLogP6.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol with MolForge

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Related Compounds

N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene
CID 2515660
ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
CID 2395708
1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 21034848
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 2457875
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5066401
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol?
The IUPAC name of 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol (CID 2486474) is 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol?
The canonical SMILES for 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol is Cc1ccc(-c2c(C)c(-c3cc(F)ccc3O)nc3sc4c(c23)CCC4)cc1.
What is the InChIKey of 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol?
The InChIKey is BFFLHQXDYLWINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNOS/c1-13-6-8-15(9-7-13)21-14(2)23(18-12-16(25)10-11-19(18)27)26-24-22(21)17-4-3-5-20(17)28-24/h6-12,27H,3-5H2,1-2H3.
What are the key properties of 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol?
4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol has a molecular weight of 389.50 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[11-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl]phenol is sourced from PubChem (CID 2486474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).