1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide

C23H19N3O4 — CID 177447581

IUPAC1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide
SMILESCC12ON(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C23H19N3O4/c1-22-17-7-3-5-9-19(17)23(2,20-10-6-4-8-18(20)22)30-25(22)21(27)24-15-11-13-16(14-12-15)26(28)29/h3-14H,1-2H3,(H,24,27)
InChIKeyHCJYXKLNJABITK-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.91
Rot. Bonds2

About 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide

1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide (PubChem CID 177447581) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide.

Molecular Properties

Compound Name1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide
PubChem CID177447581
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide
SMILESCC12ON(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C23H19N3O4/c1-22-17-7-3-5-9-19(17)23(2,20-10-6-4-8-18(20)22)30-25(22)21(27)24-15-11-13-16(14-12-15)26(28)29/h3-14H,1-2H3,(H,24,27)
InChIKeyHCJYXKLNJABITK-UHFFFAOYSA-N
XLogP4.91
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide?
The IUPAC name of 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide (CID 177447581) is 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide.
What is the SMILES notation for 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide?
The canonical SMILES for 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide is CC12ON(C(=O)Nc3ccc([N+](=O)[O-])cc3)C(C)(c3ccccc31)c1ccccc12.
What is the InChIKey of 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide?
The InChIKey is HCJYXKLNJABITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-22-17-7-3-5-9-19(17)23(2,20-10-6-4-8-18(20)22)30-25(22)21(27)24-15-11-13-16(14-12-15)26(28)29/h3-14H,1-2H3,(H,24,27).
What are the key properties of 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide?
1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide is sourced from PubChem (CID 177447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).