5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one

C20H16ClN3O — CID 12569571

IUPAC5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one
SMILESCc1cc(=O)nc2n1-c1ccc(Cl)cc1/C(c1ccccc1)=N\CC2
InChIInChI=1S/C20H16ClN3O/c1-13-11-19(25)23-18-9-10-22-20(14-5-3-2-4-6-14)16-12-15(21)7-8-17(16)24(13)18/h2-8,11-12H,9-10H2,1H3/b22-20-
InChIKeyPGHRPFDPDACZMH-XDOYNYLZSA-N
MW349.82 g/mol
LogP3.59
Rot. Bonds1

About 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one

5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one (PubChem CID 12569571) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one.

Molecular Properties

Compound Name5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one
PubChem CID12569571
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one
SMILESCc1cc(=O)nc2n1-c1ccc(Cl)cc1/C(c1ccccc1)=N\CC2
InChIInChI=1S/C20H16ClN3O/c1-13-11-19(25)23-18-9-10-22-20(14-5-3-2-4-6-14)16-12-15(21)7-8-17(16)24(13)18/h2-8,11-12H,9-10H2,1H3/b22-20-
InChIKeyPGHRPFDPDACZMH-XDOYNYLZSA-N
XLogP3.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one?
The IUPAC name of 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one (CID 12569571) is 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one.
What is the SMILES notation for 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one?
The canonical SMILES for 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one is Cc1cc(=O)nc2n1-c1ccc(Cl)cc1/C(c1ccccc1)=N\CC2.
What is the InChIKey of 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one?
The InChIKey is PGHRPFDPDACZMH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-13-11-19(25)23-18-9-10-22-20(14-5-3-2-4-6-14)16-12-15(21)7-8-17(16)24(13)18/h2-8,11-12H,9-10H2,1H3/b22-20-.
What are the key properties of 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one?
5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one has a molecular weight of 349.82 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-16-methyl-8-phenyl-1,9,13-triazatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8,12,15-hexaen-14-one is sourced from PubChem (CID 12569571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).