(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

C25H26N2O3 — CID 11874583

IUPAC(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
SMILESC=CCN1C(=O)[C@@H](C(=O)Nc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23
InChIInChI=1S/C25H26N2O3/c1-2-16-27-24(29)22(23(28)26-17-10-4-3-5-11-17)21-18-12-6-7-14-20(18)30-25(27)15-9-8-13-19(21)25/h2-7,10-12,14,19,21-22H,1,8-9,13,15-16H2,(H,26,28)/t19-,21-,22-,25+/m1/s1
InChIKeyHCKWLIFVKPDIEV-DYZUWXGSSA-N
MW402.49 g/mol
LogP4.33
Rot. Bonds4

About (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide (PubChem CID 11874583) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
PubChem CID11874583
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
SMILESC=CCN1C(=O)[C@@H](C(=O)Nc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23
InChIInChI=1S/C25H26N2O3/c1-2-16-27-24(29)22(23(28)26-17-10-4-3-5-11-17)21-18-12-6-7-14-20(18)30-25(27)15-9-8-13-19(21)25/h2-7,10-12,14,19,21-22H,1,8-9,13,15-16H2,(H,26,28)/t19-,21-,22-,25+/m1/s1
InChIKeyHCKWLIFVKPDIEV-DYZUWXGSSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,10S,17S)-15-methyl-N-(2-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124775856
(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055
(1R,9R,10R,18S)-N-(2-methoxyphenyl)-17-oxo-2-oxa-15-azatetracyclo[7.5.4.01,10.03,8]octadeca-3,5,7-triene-18-carboxamide
CID 124773060
(1R,9R,10S,17S)-N-(2-methoxyphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 100888965
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(1S,9S,10R,17R)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 98135605
(1R,9R,10R,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581051
(1S,9R,10S,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 6557552
(1R,9S,10R,17R)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 124772321
(1R,9S,10S,17S)-15-methyl-17-(4-propan-2-ylphenyl)sulfonyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 124772320
(4aS,9S,9aS)-4a-morpholin-4-yl-N-phenyl-1,2,3,4,9,9a-hexahydroxanthen-9-amine
CID 139066052
(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 171157008

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide (CID 11874583) is (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide is C=CCN1C(=O)[C@@H](C(=O)Nc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23.
What is the InChIKey of (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
The InChIKey is HCKWLIFVKPDIEV-DYZUWXGSSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-2-16-27-24(29)22(23(28)26-17-10-4-3-5-11-17)21-18-12-6-7-14-20(18)30-25(27)15-9-8-13-19(21)25/h2-7,10-12,14,19,21-22H,1,8-9,13,15-16H2,(H,26,28)/t19-,21-,22-,25+/m1/s1.
What are the key properties of (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide?
(1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,17R)-16-oxo-N-phenyl-15-prop-2-enyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 11874583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).