4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C18H16FN3OS — CID 25243732

IUPAC4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIInChI=1S/C18H16FN3OS/c1-3-12-8-15-17(24-12)13-9-20-22(18(23)16(13)21(15)2)10-11-6-4-5-7-14(11)19/h4-9H,3,10H2,1-2H3
InChIKeyVWLICWIIYRNSBY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.70
Rot. Bonds3

About 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 25243732) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID25243732
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIInChI=1S/C18H16FN3OS/c1-3-12-8-15-17(24-12)13-9-20-22(18(23)16(13)21(15)2)10-11-6-4-5-7-14(11)19/h4-9H,3,10H2,1-2H3
InChIKeyVWLICWIIYRNSBY-UHFFFAOYSA-N
XLogP3.70
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Related Compounds

6-((3-Aminophenyl)methyl)-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 44246499
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 654376
10-[(2-Fluorophenyl)methyl]-7-methyl-4-propan-2-yl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243733
10-[(2-Fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
CID 25243739
10-[(2-Fluorophenyl)methyl]-7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243740
4,7-Dimethyl-10-pentyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243765
3-[(2-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
CID 25243788
N-cyclopentyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (4)
CID 124155059
N-cyclohexyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (5)
CID 124155108
10-[(2-Fluorophenyl)methyl]-7-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbonitrile
CID 25243726
4,7-Dimethyl-10-[(2,3,4-trifluorophenyl)methyl]-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243756
10-[(2-Chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243760

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 25243732) is 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C.
What is the InChIKey of 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is VWLICWIIYRNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-3-12-8-15-17(24-12)13-9-20-22(18(23)16(13)21(15)2)10-11-6-4-5-7-14(11)19/h4-9H,3,10H2,1-2H3.
What are the key properties of 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 341.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 25243732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).