5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C17H17ClN4O — CID 18466619

IUPAC5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESC=CCc1cnc2c(c1)C(=O)N(C)c1ccc(Cl)nc1N2CC
InChIInChI=1S/C17H17ClN4O/c1-4-6-11-9-12-15(19-10-11)22(5-2)16-13(21(3)17(12)23)7-8-14(18)20-16/h4,7-10H,1,5-6H2,2-3H3
InChIKeyOJXLKWKGCVVIMK-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.61
Rot. Bonds3

About 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 18466619) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID18466619
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESC=CCc1cnc2c(c1)C(=O)N(C)c1ccc(Cl)nc1N2CC
InChIInChI=1S/C17H17ClN4O/c1-4-6-11-9-12-15(19-10-11)22(5-2)16-13(21(3)17(12)23)7-8-14(18)20-16/h4,7-10H,1,5-6H2,2-3H3
InChIKeyOJXLKWKGCVVIMK-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 18466619) is 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is C=CCc1cnc2c(c1)C(=O)N(C)c1ccc(Cl)nc1N2CC.
What is the InChIKey of 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is OJXLKWKGCVVIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-4-6-11-9-12-15(19-10-11)22(5-2)16-13(21(3)17(12)23)7-8-14(18)20-16/h4,7-10H,1,5-6H2,2-3H3.
What are the key properties of 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 328.80 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-9-methyl-13-prop-2-enyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 18466619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).