(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

C23H24N2O3 — CID 124581055

IUPAC(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
SMILESCc1cccc(NC(=O)[C@H]2C(=O)N[C@@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c1
InChIInChI=1S/C23H24N2O3/c1-14-7-6-8-15(13-14)24-21(26)20-19-16-9-2-3-11-18(16)28-23(25-22(20)27)12-5-4-10-17(19)23/h2-3,6-9,11,13,17,19-20H,4-5,10,12H2,1H3,(H,24,26)(H,25,27)/t17-,19-,20+,23-/m1/s1
InChIKeySPSIPKWKABOJQM-OYWYANMWSA-N
MW376.46 g/mol
LogP3.74
Rot. Bonds2

About (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

(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 (PubChem CID 124581055) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124581055
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(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
SMILESCc1cccc(NC(=O)[C@H]2C(=O)N[C@@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c1
InChIInChI=1S/C23H24N2O3/c1-14-7-6-8-15(13-14)24-21(26)20-19-16-9-2-3-11-18(16)28-23(25-22(20)27)12-5-4-10-17(19)23/h2-3,6-9,11,13,17,19-20H,4-5,10,12H2,1H3,(H,24,26)(H,25,27)/t17-,19-,20+,23-/m1/s1
InChIKeySPSIPKWKABOJQM-OYWYANMWSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,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
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
(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
(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
(3S,4S)-3-(2-hydroxyphenyl)-N-(3-methylphenyl)-5-oxopyrazolidine-4-carboxamide
CID 6936875
N-(3-methylphenyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
CID 2956170
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 100872960
(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
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(NC(=O)[C@H]2C(=O)N[C@@]34CCCC[C@@H]3[C@H]2c2ccccc2O4)c1.
What is the InChIKey of (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?
The InChIKey is SPSIPKWKABOJQM-OYWYANMWSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-7-6-8-15(13-14)24-21(26)20-19-16-9-2-3-11-18(16)28-23(25-22(20)27)12-5-4-10-17(19)23/h2-3,6-9,11,13,17,19-20H,4-5,10,12H2,1H3,(H,24,26)(H,25,27)/t17-,19-,20+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124581055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).