13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide

C20H19ClN4O2 — CID 91632504

IUPAC13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cc1C
InChIInChI=1S/C20H19ClN4O2/c1-12-3-5-15(9-13(12)2)22-20(27)24-8-7-17-16(11-24)19(26)25-10-14(21)4-6-18(25)23-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,27)
InChIKeyBVVYLCHBRVALRF-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.55
Rot. Bonds1

About 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide

13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide (PubChem CID 91632504) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide.

Molecular Properties

Compound Name13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
PubChem CID91632504
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cc1C
InChIInChI=1S/C20H19ClN4O2/c1-12-3-5-15(9-13(12)2)22-20(27)24-8-7-17-16(11-24)19(26)25-10-14(21)4-6-18(25)23-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,27)
InChIKeyBVVYLCHBRVALRF-UHFFFAOYSA-N
XLogP3.55
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide with MolForge

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Related Compounds

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CID 16194627
7-benzyl-6-imino-2-oxo-N-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145964660
6-imino-2-oxo-7-phenyl-N-[(1S)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
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8-methyl-2-[(4-methylphenyl)amino]-4-phenyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
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Frequently Asked Questions

What is the IUPAC name of 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide?
The IUPAC name of 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide (CID 91632504) is 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide.
What is the SMILES notation for 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide?
The canonical SMILES for 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide is Cc1ccc(NC(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cc1C.
What is the InChIKey of 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide?
The InChIKey is BVVYLCHBRVALRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-12-3-5-15(9-13(12)2)22-20(27)24-8-7-17-16(11-24)19(26)25-10-14(21)4-6-18(25)23-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,27).
What are the key properties of 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide?
13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-N-(3,4-dimethylphenyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide is sourced from PubChem (CID 91632504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).