(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

C23H24N2O4 — CID 100888965

IUPAC(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
SMILESCOc1ccccc1NC(=O)[C@H]1C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3
InChIInChI=1S/C23H24N2O4/c1-28-18-12-5-3-10-16(18)24-21(26)20-19-14-8-2-4-11-17(14)29-23(25-22(20)27)13-7-6-9-15(19)23/h2-5,8,10-12,15,19-20H,6-7,9,13H2,1H3,(H,24,26)(H,25,27)/t15-,19+,20-,23+/m0/s1
InChIKeyKYNBNJQPMVOSCJ-IXHQSITISA-N
MW392.46 g/mol
LogP3.44
Rot. Bonds3

About (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

(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 (PubChem CID 100888965) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100888965
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(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
SMILESCOc1ccccc1NC(=O)[C@H]1C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3
InChIInChI=1S/C23H24N2O4/c1-28-18-12-5-3-10-16(18)24-21(26)20-19-14-8-2-4-11-17(14)29-23(25-22(20)27)13-7-6-9-15(19)23/h2-5,8,10-12,15,19-20H,6-7,9,13H2,1H3,(H,24,26)(H,25,27)/t15-,19+,20-,23+/m0/s1
InChIKeyKYNBNJQPMVOSCJ-IXHQSITISA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(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
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,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
1-(2-methoxyphenyl)-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 100746880
(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
(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 54711717
4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4096284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC(=O)[C@H]1C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3.
What is the InChIKey of (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?
The InChIKey is KYNBNJQPMVOSCJ-IXHQSITISA-N. The full InChI is InChI=1S/C23H24N2O4/c1-28-18-12-5-3-10-16(18)24-21(26)20-19-14-8-2-4-11-17(14)29-23(25-22(20)27)13-7-6-9-15(19)23/h2-5,8,10-12,15,19-20H,6-7,9,13H2,1H3,(H,24,26)(H,25,27)/t15-,19+,20-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100888965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).