N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide

C23H15ClN4O3 — CID 45112658

IUPACN-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c2c(c3n1CCC3)c(=O)nc1n2C(=O)c2ccccc2-1
InChIInChI=1S/C23H15ClN4O3/c24-12-7-9-13(10-8-12)25-22(30)19-18-17(16-6-3-11-27(16)19)21(29)26-20-14-4-1-2-5-15(14)23(31)28(18)20/h1-2,4-5,7-10H,3,6,11H2,(H,25,30)
InChIKeyFITZIAMQDJAQRS-UHFFFAOYSA-N
MW430.85 g/mol
LogP3.72
Rot. Bonds2

About N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide

N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide (PubChem CID 45112658) has the molecular formula C23H15ClN4O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
PubChem CID45112658
Molecular FormulaC23H15ClN4O3
Molecular Weight430.85 g/mol
Exact Mass430.08
IUPAC NameN-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c2c(c3n1CCC3)c(=O)nc1n2C(=O)c2ccccc2-1
InChIInChI=1S/C23H15ClN4O3/c24-12-7-9-13(10-8-12)25-22(30)19-18-17(16-6-3-11-27(16)19)21(29)26-20-14-4-1-2-5-15(14)23(31)28(18)20/h1-2,4-5,7-10H,3,6,11H2,(H,25,30)
InChIKeyFITZIAMQDJAQRS-UHFFFAOYSA-N
XLogP3.72
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide (CID 45112658) is N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1c2c(c3n1CCC3)c(=O)nc1n2C(=O)c2ccccc2-1.
What is the InChIKey of N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The InChIKey is FITZIAMQDJAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O3/c24-12-7-9-13(10-8-12)25-22(30)19-18-17(16-6-3-11-27(16)19)21(29)26-20-14-4-1-2-5-15(14)23(31)28(18)20/h1-2,4-5,7-10H,3,6,11H2,(H,25,30).
What are the key properties of N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide has a molecular weight of 430.85 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide is sourced from PubChem (CID 45112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).