7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

C23H22Cl2N2O — CID 25169992

IUPAC7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESCCCC(CC)N1C(=O)c2ccc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C23H22Cl2N2O/c1-4-6-15(5-2)27-20-11-13(3)26-22-17(9-10-18(21(20)22)23(27)28)16-8-7-14(24)12-19(16)25/h7-12,15H,4-6H2,1-3H3
InChIKeyVHSAFPMSSGFTCM-UHFFFAOYSA-N
MW413.35 g/mol
LogP7.06
Rot. Bonds5

About 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (PubChem CID 25169992) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
PubChem CID25169992
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC Name7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one
SMILESCCCC(CC)N1C(=O)c2ccc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C23H22Cl2N2O/c1-4-6-15(5-2)27-20-11-13(3)26-22-17(9-10-18(21(20)22)23(27)28)16-8-7-14(24)12-19(16)25/h7-12,15H,4-6H2,1-3H3
InChIKeyVHSAFPMSSGFTCM-UHFFFAOYSA-N
XLogP7.06
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The IUPAC name of 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one (CID 25169992) is 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The canonical SMILES for 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is CCCC(CC)N1C(=O)c2ccc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23.
What is the InChIKey of 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
The InChIKey is VHSAFPMSSGFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c1-4-6-15(5-2)27-20-11-13(3)26-22-17(9-10-18(21(20)22)23(27)28)16-8-7-14(24)12-19(16)25/h7-12,15H,4-6H2,1-3H3.
What are the key properties of 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one?
7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one has a molecular weight of 413.35 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-2-hexan-3-yl-10-methyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one is sourced from PubChem (CID 25169992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).