1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide

C27H18F2N4O3S — CID 56657972

IUPAC1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCC4)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H18F2N4O3S/c28-15-6-9-17(10-7-15)33-12-2-4-19(27(33)35)24(34)32-16-8-11-21(20(29)13-16)36-25-23-18-3-1-5-22(18)37-26(23)31-14-30-25/h2,4,6-14H,1,3,5H2,(H,32,34)
InChIKeyCSFBGAIYUSFRKJ-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.65
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide

1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide (PubChem CID 56657972) has the molecular formula C27H18F2N4O3S and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide
PubChem CID56657972
Molecular FormulaC27H18F2N4O3S
Molecular Weight516.53 g/mol
Exact Mass516.11
IUPAC Name1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCC4)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C27H18F2N4O3S/c28-15-6-9-17(10-7-15)33-12-2-4-19(27(33)35)24(34)32-16-8-11-21(20(29)13-16)36-25-23-18-3-1-5-22(18)37-26(23)31-14-30-25/h2,4,6-14H,1,3,5H2,(H,32,34)
InChIKeyCSFBGAIYUSFRKJ-UHFFFAOYSA-N
XLogP5.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide (CID 56657972) is 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide is O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCC4)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
The InChIKey is CSFBGAIYUSFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N4O3S/c28-15-6-9-17(10-7-15)33-12-2-4-19(27(33)35)24(34)32-16-8-11-21(20(29)13-16)36-25-23-18-3-1-5-22(18)37-26(23)31-14-30-25/h2,4,6-14H,1,3,5H2,(H,32,34).
What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)phenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 56657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).