(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

C24H26N2O3 — CID 98135605

IUPAC(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
SMILESCc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c1
InChIInChI=1S/C24H26N2O3/c1-14-10-11-15(2)18(13-14)25-22(27)21-20-16-7-3-4-9-19(16)29-24(26-23(21)28)12-6-5-8-17(20)24/h3-4,7,9-11,13,17,20-21H,5-6,8,12H2,1-2H3,(H,25,27)(H,26,28)/t17-,20+,21-,24+/m1/s1
InChIKeyVCNRGLNHTJJNCG-FCPLFNEUSA-N
MW390.48 g/mol
LogP4.05
Rot. Bonds2

About (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

(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 (PubChem CID 98135605) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98135605
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(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
SMILESCc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c1
InChIInChI=1S/C24H26N2O3/c1-14-10-11-15(2)18(13-14)25-22(27)21-20-16-7-3-4-9-19(16)29-24(26-23(21)28)12-6-5-8-17(20)24/h3-4,7,9-11,13,17,20-21H,5-6,8,12H2,1-2H3,(H,25,27)(H,26,28)/t17-,20+,21-,24+/m1/s1
InChIKeyVCNRGLNHTJJNCG-FCPLFNEUSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269
(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)-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
17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 44509775
N-(2,5-dimethylphenyl)-10-ethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23903975
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 42946523
(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 905070
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261022
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C)c(NC(=O)[C@@H]2C(=O)N[C@]34CCCC[C@@H]3[C@@H]2c2ccccc2O4)c1.
What is the InChIKey of (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?
The InChIKey is VCNRGLNHTJJNCG-FCPLFNEUSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-14-10-11-15(2)18(13-14)25-22(27)21-20-16-7-3-4-9-19(16)29-24(26-23(21)28)12-6-5-8-17(20)24/h3-4,7,9-11,13,17,20-21H,5-6,8,12H2,1-2H3,(H,25,27)(H,26,28)/t17-,20+,21-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98135605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).