5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide

C21H18N6O2 — CID 130317407

IUPAC5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C2(NC(=O)c3n[nH]c(Cc4ccccc4)n3)C3C(c4cccnc41)[C@H]32
InChIInChI=1S/C21H18N6O2/c1-27-18-12(8-5-9-22-18)14-15-16(14)21(15,20(27)29)24-19(28)17-23-13(25-26-17)10-11-6-3-2-4-7-11/h2-9,14-16H,10H2,1H3,(H,24,28)(H,23,25,26)/t14?,15-,16?,21?/m1/s1
InChIKeyCNTWMXDHVHDHEP-PPPPGJTESA-N
MW386.42 g/mol
LogP1.28
Rot. Bonds4

About 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130317407) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130317407
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C2(NC(=O)c3n[nH]c(Cc4ccccc4)n3)C3C(c4cccnc41)[C@H]32
InChIInChI=1S/C21H18N6O2/c1-27-18-12(8-5-9-22-18)14-15-16(14)21(15,20(27)29)24-19(28)17-23-13(25-26-17)10-11-6-3-2-4-7-11/h2-9,14-16H,10H2,1H3,(H,24,28)(H,23,25,26)/t14?,15-,16?,21?/m1/s1
InChIKeyCNTWMXDHVHDHEP-PPPPGJTESA-N
XLogP1.28
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130317407) is 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C2(NC(=O)c3n[nH]c(Cc4ccccc4)n3)C3C(c4cccnc41)[C@H]32.
What is the InChIKey of 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CNTWMXDHVHDHEP-PPPPGJTESA-N. The full InChI is InChI=1S/C21H18N6O2/c1-27-18-12(8-5-9-22-18)14-15-16(14)21(15,20(27)29)24-19(28)17-23-13(25-26-17)10-11-6-3-2-4-7-11/h2-9,14-16H,10H2,1H3,(H,24,28)(H,23,25,26)/t14?,15-,16?,21?/m1/s1.
What are the key properties of 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4R)-7-methyl-6-oxo-7,9-diazatetracyclo[6.4.0.02,4.03,5]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130317407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).