5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene

C26H24ClFN2O — CID 71081277

IUPAC5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
SMILESCOc1ccc(Cl)cc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2
InChIInChI=1S/C26H24ClFN2O/c1-15-5-7-17(28)12-22(15)30-14-20-18(19-11-16(27)6-10-24(19)31-4)8-9-21-25(20)23(30)13-26(2,3)29-21/h5-13,29H,14H2,1-4H3
InChIKeyYRUWESYYAVXWHO-UHFFFAOYSA-N
MW434.94 g/mol
LogP7.03
Rot. Bonds3

About 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene

5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene (PubChem CID 71081277) has the molecular formula C26H24ClFN2O and a molecular weight of 434.94 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
PubChem CID71081277
Molecular FormulaC26H24ClFN2O
Molecular Weight434.94 g/mol
Exact Mass434.16
IUPAC Name5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
SMILESCOc1ccc(Cl)cc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2
InChIInChI=1S/C26H24ClFN2O/c1-15-5-7-17(28)12-22(15)30-14-20-18(19-11-16(27)6-10-24(19)31-4)8-9-21-25(20)23(30)13-26(2,3)29-21/h5-13,29H,14H2,1-4H3
InChIKeyYRUWESYYAVXWHO-UHFFFAOYSA-N
XLogP7.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene (CID 71081277) is 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene is COc1ccc(Cl)cc1-c1ccc2c3c1CN(c1cc(F)ccc1C)C3=CC(C)(C)N2.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene?
The InChIKey is YRUWESYYAVXWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O/c1-15-5-7-17(28)12-22(15)30-14-20-18(19-11-16(27)6-10-24(19)31-4)8-9-21-25(20)23(30)13-26(2,3)29-21/h5-13,29H,14H2,1-4H3.
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene?
5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene has a molecular weight of 434.94 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene is sourced from PubChem (CID 71081277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).