(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C21H22ClN3O3S — CID 99720015

IUPAC(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-21-17(19(26)24(2)3)18(15-11-12(22)5-10-16(15)28-21)23-20(29)25(21)13-6-8-14(27-4)9-7-13/h5-11,17-18H,1-4H3,(H,23,29)/t17-,18-,21-/m0/s1
InChIKeyVEBAWMVXUXDVKE-WFXMLNOXSA-N
MW431.95 g/mol
LogP3.60
Rot. Bonds3

About (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 99720015) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID99720015
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1
InChIInChI=1S/C21H22ClN3O3S/c1-21-17(19(26)24(2)3)18(15-11-12(22)5-10-16(15)28-21)23-20(29)25(21)13-6-8-14(27-4)9-7-13/h5-11,17-18H,1-4H3,(H,23,29)/t17-,18-,21-/m0/s1
InChIKeyVEBAWMVXUXDVKE-WFXMLNOXSA-N
XLogP3.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-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

ethyl 4-[(1R,9S,13S)-4-chloro-13-(dimethylcarbamoyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 124775454
4-chloro-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3456756
ethyl (1R,9S,13R)-4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98351464
ethyl 4-chloro-10-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3698859
(1S,9R,13S)-10-(4-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045499
(1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735672
4-chloro-N-(4-chlorophenyl)-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 53489522
(1S,9S,13R)-10-(4-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 95796612
(1R,9S,13S)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611589
(1R,9S,13R)-10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611582
10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3327858
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611756

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 99720015) is (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-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,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1.
What is the InChIKey of (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is VEBAWMVXUXDVKE-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-21-17(19(26)24(2)3)18(15-11-12(22)5-10-16(15)28-21)23-20(29)25(21)13-6-8-14(27-4)9-7-13/h5-11,17-18H,1-4H3,(H,23,29)/t17-,18-,21-/m0/s1.
What are the key properties of (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-4-chloro-10-(4-methoxyphenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 99720015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).