5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C17H21N3O2S — CID 22520913

IUPAC5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCCCCC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H21N3O2S/c1-11-13-15(18-12-7-6-10-20(12)16(13)21)23-14(11)17(22)19-8-4-2-3-5-9-19/h2-10H2,1H3
InChIKeyMZXJYGJBFUZGHO-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.73
Rot. Bonds1

About 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22520913) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22520913
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1c(C(=O)N2CCCCCC2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H21N3O2S/c1-11-13-15(18-12-7-6-10-20(12)16(13)21)23-14(11)17(22)19-8-4-2-3-5-9-19/h2-10H2,1H3
InChIKeyMZXJYGJBFUZGHO-UHFFFAOYSA-N
XLogP2.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22520913) is 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1c(C(=O)N2CCCCCC2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is MZXJYGJBFUZGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-13-15(18-12-7-6-10-20(12)16(13)21)23-14(11)17(22)19-8-4-2-3-5-9-19/h2-10H2,1H3.
What are the key properties of 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 331.44 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22520913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).