14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C19H18ClN3O3 — CID 50960349

IUPAC14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1cc(OC)c(C2CC(=O)NCc3nc4ccccn4c32)cc1Cl
InChIInChI=1S/C19H18ClN3O3/c1-25-15-9-16(26-2)13(20)7-11(15)12-8-18(24)21-10-14-19(12)23-6-4-3-5-17(23)22-14/h3-7,9,12H,8,10H2,1-2H3,(H,21,24)
InChIKeyTTWUFMOXAUGUTK-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.16
Rot. Bonds3

About 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 50960349) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID50960349
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESCOc1cc(OC)c(C2CC(=O)NCc3nc4ccccn4c32)cc1Cl
InChIInChI=1S/C19H18ClN3O3/c1-25-15-9-16(26-2)13(20)7-11(15)12-8-18(24)21-10-14-19(12)23-6-4-3-5-17(23)22-14/h3-7,9,12H,8,10H2,1-2H3,(H,21,24)
InChIKeyTTWUFMOXAUGUTK-UHFFFAOYSA-N
XLogP3.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 50960349) is 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is COc1cc(OC)c(C2CC(=O)NCc3nc4ccccn4c32)cc1Cl.
What is the InChIKey of 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is TTWUFMOXAUGUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-25-15-9-16(26-2)13(20)7-11(15)12-8-18(24)21-10-14-19(12)23-6-4-3-5-17(23)22-14/h3-7,9,12H,8,10H2,1-2H3,(H,21,24).
What are the key properties of 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 371.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 50960349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).