10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one

C23H24N4O2S — CID 46952164

IUPAC10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one
SMILESO=C(CN1N=C(c2ccccc2)Cn2c(cc3sccc32)C1=O)N1CCCCCC1
InChIInChI=1S/C23H24N4O2S/c28-22(25-11-6-1-2-7-12-25)16-27-23(29)20-14-21-19(10-13-30-21)26(20)15-18(24-27)17-8-4-3-5-9-17/h3-5,8-10,13-14H,1-2,6-7,11-12,15-16H2
InChIKeyHYFAVFCCXLQGNI-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.97
Rot. Bonds3

About 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one

10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one (PubChem CID 46952164) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one
PubChem CID46952164
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one
SMILESO=C(CN1N=C(c2ccccc2)Cn2c(cc3sccc32)C1=O)N1CCCCCC1
InChIInChI=1S/C23H24N4O2S/c28-22(25-11-6-1-2-7-12-25)16-27-23(29)20-14-21-19(10-13-30-21)26(20)15-18(24-27)17-8-4-3-5-9-17/h3-5,8-10,13-14H,1-2,6-7,11-12,15-16H2
InChIKeyHYFAVFCCXLQGNI-UHFFFAOYSA-N
XLogP3.97
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one (CID 46952164) is 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one is O=C(CN1N=C(c2ccccc2)Cn2c(cc3sccc32)C1=O)N1CCCCCC1.
What is the InChIKey of 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one?
The InChIKey is HYFAVFCCXLQGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22(25-11-6-1-2-7-12-25)16-27-23(29)20-14-21-19(10-13-30-21)26(20)15-18(24-27)17-8-4-3-5-9-17/h3-5,8-10,13-14H,1-2,6-7,11-12,15-16H2.
What are the key properties of 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one?
10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one has a molecular weight of 420.54 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(azepan-1-yl)-2-oxoethyl]-12-phenyl-5-thia-1,10,11-triazatricyclo[6.5.0.02,6]trideca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 46952164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).