(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine

C23H18ClFN6O — CID 41025107

IUPAC(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C23H18ClFN6O/c1-14-15(2)31(19-9-7-18(25)8-10-19)22-21(14)23-28-20(29-30(23)13-26-22)12-32-27-11-16-3-5-17(24)6-4-16/h3-11,13H,12H2,1-2H3/b27-11-
InChIKeyPKHLUYCZHLGVNA-BCHBDCPOSA-N
MW448.89 g/mol
LogP5.03
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine

(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine (PubChem CID 41025107) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine
PubChem CID41025107
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC Name(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12
InChIInChI=1S/C23H18ClFN6O/c1-14-15(2)31(19-9-7-18(25)8-10-19)22-21(14)23-28-20(29-30(23)13-26-22)12-32-27-11-16-3-5-17(24)6-4-16/h3-11,13H,12H2,1-2H3/b27-11-
InChIKeyPKHLUYCZHLGVNA-BCHBDCPOSA-N
XLogP5.03
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine?
The IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine (CID 41025107) is (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine is Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine?
The InChIKey is PKHLUYCZHLGVNA-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-14-15(2)31(19-9-7-18(25)8-10-19)22-21(14)23-28-20(29-30(23)13-26-22)12-32-27-11-16-3-5-17(24)6-4-16/h3-11,13H,12H2,1-2H3/b27-11-.
What are the key properties of (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine?
(Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine has a molecular weight of 448.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-N-[[10-(4-fluorophenyl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine is sourced from PubChem (CID 41025107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).