(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C27H26ClN3O4 — CID 98046023

IUPAC(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C27H26ClN3O4/c1-15-11-12-20(16(2)13-15)29-25(32)22-23-19-9-6-10-21(34-4)24(19)35-27(22,3)31(26(33)30-23)18-8-5-7-17(28)14-18/h5-14,22-23H,1-4H3,(H,29,32)(H,30,33)/t22-,23+,27+/m1/s1
InChIKeyFMQRWDRLBBXIKN-KHVXQDHOSA-N
MW491.98 g/mol
LogP5.60
Rot. Bonds4

About (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98046023) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98046023
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C27H26ClN3O4/c1-15-11-12-20(16(2)13-15)29-25(32)22-23-19-9-6-10-21(34-4)24(19)35-27(22,3)31(26(33)30-23)18-8-5-7-17(28)14-18/h5-14,22-23H,1-4H3,(H,29,32)(H,30,33)/t22-,23+,27+/m1/s1
InChIKeyFMQRWDRLBBXIKN-KHVXQDHOSA-N
XLogP5.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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Related Compounds

(1S,9S,13R)-N-(2,4-dimethylphenyl)-10-(3,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796552
(1R,9S,13S)-N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124828584
(1R,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 6591862
(1R,9S,13S)-10-benzyl-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046043
(1S,9S,13S)-N-(2,4-dimethylphenyl)-6-methoxy-10-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92959448
(1S,9S,13R)-10-(4-bromophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045603
(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694301
N-(2,4-dimethylphenyl)-6-ethoxy-9-methyl-10-(2-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 71821228
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045249
(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045545
(1S,9S,13S)-N-(4-chlorophenyl)-6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611503
(1S,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92958743

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98046023) is (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is FMQRWDRLBBXIKN-KHVXQDHOSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-15-11-12-20(16(2)13-15)29-25(32)22-23-19-9-6-10-21(34-4)24(19)35-27(22,3)31(26(33)30-23)18-8-5-7-17(28)14-18/h5-14,22-23H,1-4H3,(H,29,32)(H,30,33)/t22-,23+,27+/m1/s1.
What are the key properties of (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98046023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).