14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one

C22H16ClN3O — CID 135035698

IUPAC14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one
SMILESCc1cc(Cl)nc2c(-c3ccccc3)c3c4ccccc4n(C)c(=O)n3c12
InChIInChI=1S/C22H16ClN3O/c1-13-12-17(23)24-19-18(14-8-4-3-5-9-14)21-15-10-6-7-11-16(15)25(2)22(27)26(21)20(13)19/h3-12H,1-2H3
InChIKeyJTFDBEVBKBOHDM-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.97
Rot. Bonds1

About 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one

14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one (PubChem CID 135035698) has the molecular formula C22H16ClN3O and a molecular weight of 373.84 g/mol. Its IUPAC name is 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one.

Molecular Properties

Compound Name14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one
PubChem CID135035698
Molecular FormulaC22H16ClN3O
Molecular Weight373.84 g/mol
Exact Mass373.10
IUPAC Name14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one
SMILESCc1cc(Cl)nc2c(-c3ccccc3)c3c4ccccc4n(C)c(=O)n3c12
InChIInChI=1S/C22H16ClN3O/c1-13-12-17(23)24-19-18(14-8-4-3-5-9-14)21-15-10-6-7-11-16(15)25(2)22(27)26(21)20(13)19/h3-12H,1-2H3
InChIKeyJTFDBEVBKBOHDM-UHFFFAOYSA-N
XLogP4.97
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one?
The IUPAC name of 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one (CID 135035698) is 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one.
What is the SMILES notation for 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one?
The canonical SMILES for 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one is Cc1cc(Cl)nc2c(-c3ccccc3)c3c4ccccc4n(C)c(=O)n3c12.
What is the InChIKey of 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one?
The InChIKey is JTFDBEVBKBOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O/c1-13-12-17(23)24-19-18(14-8-4-3-5-9-14)21-15-10-6-7-11-16(15)25(2)22(27)26(21)20(13)19/h3-12H,1-2H3.
What are the key properties of 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one?
14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one has a molecular weight of 373.84 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-8,12-dimethyl-17-phenyl-8,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-9-one is sourced from PubChem (CID 135035698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).