N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide

C19H16Cl2N4O2 — CID 166658677

IUPACN-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide
SMILESCC(NC(=O)c1cnc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N4O2/c1-10(11-4-5-13(20)14(21)7-11)23-18(26)12-8-15-17(22-9-12)19(27)25-6-2-3-16(25)24-15/h4-5,7-10H,2-3,6H2,1H3,(H,23,26)
InChIKeyVSZVKQYNUMNFKY-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.54
Rot. Bonds3

About N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide

N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide (PubChem CID 166658677) has the molecular formula C19H16Cl2N4O2 and a molecular weight of 403.27 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide
PubChem CID166658677
Molecular FormulaC19H16Cl2N4O2
Molecular Weight403.27 g/mol
Exact Mass402.07
IUPAC NameN-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide
SMILESCC(NC(=O)c1cnc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N4O2/c1-10(11-4-5-13(20)14(21)7-11)23-18(26)12-8-15-17(22-9-12)19(27)25-6-2-3-16(25)24-15/h4-5,7-10H,2-3,6H2,1H3,(H,23,26)
InChIKeyVSZVKQYNUMNFKY-UHFFFAOYSA-N
XLogP3.54
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16603671
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CID 42907525
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide (CID 166658677) is N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide is CC(NC(=O)c1cnc2c(=O)n3c(nc2c1)CCC3)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide?
The InChIKey is VSZVKQYNUMNFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2/c1-10(11-4-5-13(20)14(21)7-11)23-18(26)12-8-15-17(22-9-12)19(27)25-6-2-3-16(25)24-15/h4-5,7-10H,2-3,6H2,1H3,(H,23,26).
What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide?
N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide has a molecular weight of 403.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide is sourced from PubChem (CID 166658677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).