(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C26H24ClN3O3 — CID 124835287

IUPAC(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O3/c1-3-16-8-14-19(15-9-16)30-25(32)29-23-20-6-4-5-7-21(20)33-26(30,2)22(23)24(31)28-18-12-10-17(27)11-13-18/h4-15,22-23H,3H2,1-2H3,(H,28,31)(H,29,32)/t22-,23+,26+/m1/s1
InChIKeyOUXDNPNAQFNSLK-UMFSSWHCSA-N
MW461.95 g/mol
LogP5.54
Rot. Bonds4

About (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 124835287) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID124835287
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O3/c1-3-16-8-14-19(15-9-16)30-25(32)29-23-20-6-4-5-7-21(20)33-26(30,2)22(23)24(31)28-18-12-10-17(27)11-13-18/h4-15,22-23H,3H2,1-2H3,(H,28,31)(H,29,32)/t22-,23+,26+/m1/s1
InChIKeyOUXDNPNAQFNSLK-UMFSSWHCSA-N
XLogP5.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 124835287) is (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is CCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is OUXDNPNAQFNSLK-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-3-16-8-14-19(15-9-16)30-25(32)29-23-20-6-4-5-7-21(20)33-26(30,2)22(23)24(31)28-18-12-10-17(27)11-13-18/h4-15,22-23H,3H2,1-2H3,(H,28,31)(H,29,32)/t22-,23+,26+/m1/s1.
What are the key properties of (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 124835287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).