10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

C18H18FN3OS — CID 118017713

IUPAC10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
SMILESCCN(Cc1cc(=O)n2c3c(sc2n1)CCC3)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
InChIKeyMKBFOAQLSFHEGN-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.41
Rot. Bonds4

About 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one (PubChem CID 118017713) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one.

Molecular Properties

Compound Name10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
PubChem CID118017713
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
SMILESCCN(Cc1cc(=O)n2c3c(sc2n1)CCC3)c1ccc(F)cc1
InChIInChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
InChIKeyMKBFOAQLSFHEGN-UHFFFAOYSA-N
XLogP3.41
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The IUPAC name of 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one (CID 118017713) is 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one.
What is the SMILES notation for 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The canonical SMILES for 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one is CCN(Cc1cc(=O)n2c3c(sc2n1)CCC3)c1ccc(F)cc1.
What is the InChIKey of 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The InChIKey is MKBFOAQLSFHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3.
What are the key properties of 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one has a molecular weight of 343.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(N-ethyl-4-fluoroanilino)methyl]-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one is sourced from PubChem (CID 118017713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).