12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C26H20Cl3N3O2 — CID 11613200

IUPAC12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIInChI=1S/C26H20Cl3N3O2/c1-34-19-9-7-18(8-10-19)30-26(33)24-21-4-2-3-15-13-16(27)5-11-20(15)25(21)32(31-24)23-12-6-17(28)14-22(23)29/h5-14H,2-4H2,1H3,(H,30,33)
InChIKeyIXUMIDLZWMKIPM-UHFFFAOYSA-N
MW512.82 g/mol
LogP7.25
Rot. Bonds4

About 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 11613200) has the molecular formula C26H20Cl3N3O2 and a molecular weight of 512.82 g/mol. Its IUPAC name is 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
PubChem CID11613200
Molecular FormulaC26H20Cl3N3O2
Molecular Weight512.82 g/mol
Exact Mass511.06
IUPAC Name12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIInChI=1S/C26H20Cl3N3O2/c1-34-19-9-7-18(8-10-19)30-26(33)24-21-4-2-3-15-13-16(27)5-11-20(15)25(21)32(31-24)23-12-6-17(28)14-22(23)29/h5-14H,2-4H2,1H3,(H,30,33)
InChIKeyIXUMIDLZWMKIPM-UHFFFAOYSA-N
XLogP7.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The IUPAC name of 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 11613200) is 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The canonical SMILES for 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1.
What is the InChIKey of 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The InChIKey is IXUMIDLZWMKIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N3O2/c1-34-19-9-7-18(8-10-19)30-26(33)24-21-4-2-3-15-13-16(27)5-11-20(15)25(21)32(31-24)23-12-6-17(28)14-22(23)29/h5-14H,2-4H2,1H3,(H,30,33).
What are the key properties of 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 512.82 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 11613200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).