4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide

C26H19ClN2O3 — CID 4539635

IUPAC4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)C12
InChIInChI=1S/C26H19ClN2O3/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)25(32)29(24(21)31)28-23(30)14-10-12-15(27)13-11-14/h2-13,20-22H,1H3,(H,28,30)
InChIKeyGSZPFRSXLZPCDY-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.05
Rot. Bonds2

About 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide

4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide (PubChem CID 4539635) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide
PubChem CID4539635
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC Name4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide
SMILESCC12c3ccccc3C(c3ccccc31)C1C(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)C12
InChIInChI=1S/C26H19ClN2O3/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)25(32)29(24(21)31)28-23(30)14-10-12-15(27)13-11-14/h2-13,20-22H,1H3,(H,28,30)
InChIKeyGSZPFRSXLZPCDY-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide?
The IUPAC name of 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide (CID 4539635) is 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide?
The canonical SMILES for 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide is CC12c3ccccc3C(c3ccccc31)C1C(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)C12.
What is the InChIKey of 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide?
The InChIKey is GSZPFRSXLZPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-26-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)26)21-22(26)25(32)29(24(21)31)28-23(30)14-10-12-15(27)13-11-14/h2-13,20-22H,1H3,(H,28,30).
What are the key properties of 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide?
4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide has a molecular weight of 442.90 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzamide is sourced from PubChem (CID 4539635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).