(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C24H17Cl3N2O3 — CID 98046481

IUPAC(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESC[C@@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccc(Cl)cc1Cl)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N2O3/c1-24-13-20(18-4-2-3-5-21(18)32-24)28(22(30)17-11-8-15(26)12-19(17)27)23(31)29(24)16-9-6-14(25)7-10-16/h2-12,20H,13H2,1H3/t20-,24+/m1/s1
InChIKeyGVYUFTIHUNNDRQ-YKSBVNFPSA-N
MW487.77 g/mol
LogP6.97
Rot. Bonds2

About (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 98046481) has the molecular formula C24H17Cl3N2O3 and a molecular weight of 487.77 g/mol. Its IUPAC name is (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID98046481
Molecular FormulaC24H17Cl3N2O3
Molecular Weight487.77 g/mol
Exact Mass486.03
IUPAC Name(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESC[C@@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccc(Cl)cc1Cl)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N2O3/c1-24-13-20(18-4-2-3-5-21(18)32-24)28(22(30)17-11-8-15(26)12-19(17)27)23(31)29(24)16-9-6-14(25)7-10-16/h2-12,20H,13H2,1H3/t20-,24+/m1/s1
InChIKeyGVYUFTIHUNNDRQ-YKSBVNFPSA-N
XLogP6.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 98046481) is (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is C[C@@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccc(Cl)cc1Cl)C(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is GVYUFTIHUNNDRQ-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H17Cl3N2O3/c1-24-13-20(18-4-2-3-5-21(18)32-24)28(22(30)17-11-8-15(26)12-19(17)27)23(31)29(24)16-9-6-14(25)7-10-16/h2-12,20H,13H2,1H3/t20-,24+/m1/s1.
What are the key properties of (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 487.77 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-10-(4-chlorophenyl)-12-(2,4-dichlorobenzoyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 98046481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).