6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

C19H18FN3OS — CID 1023422

IUPAC6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H18FN3OS/c20-13-7-4-5-9-15(13)22-18(24)17-16(21)12-10-11-6-2-1-3-8-14(11)23-19(12)25-17/h4-5,7,9-10H,1-3,6,8,21H2,(H,22,24)
InChIKeyCQHANDOPDQLVOA-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.54
Rot. Bonds2

About 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 1023422) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID1023422
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)CCCCC3
InChIInChI=1S/C19H18FN3OS/c20-13-7-4-5-9-15(13)22-18(24)17-16(21)12-10-11-6-2-1-3-8-14(11)23-19(12)25-17/h4-5,7,9-10H,1-3,6,8,21H2,(H,22,24)
InChIKeyCQHANDOPDQLVOA-UHFFFAOYSA-N
XLogP4.54
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide (CID 1023422) is 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is Nc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)CCCCC3.
What is the InChIKey of 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is CQHANDOPDQLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c20-13-7-4-5-9-15(13)22-18(24)17-16(21)12-10-11-6-2-1-3-8-14(11)23-19(12)25-17/h4-5,7,9-10H,1-3,6,8,21H2,(H,22,24).
What are the key properties of 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-fluorophenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 1023422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).