N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C32H24ClFN6 — CID 3806763

IUPACN-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2F)cc1Cl
InChIInChI=1S/C32H24ClFN6/c1-19-16-17-21(18-24(19)33)35-30-32-37-31-28(20(2)38-40(31)22-10-4-3-5-11-22)29(23-12-6-7-13-25(23)34)39(32)27-15-9-8-14-26(27)36-30/h3-18,29H,1-2H3,(H,35,36)
InChIKeyJRLAQYXMOPQVIJ-UHFFFAOYSA-N
MW547.04 g/mol
LogP8.08
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 3806763) has the molecular formula C32H24ClFN6 and a molecular weight of 547.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID3806763
Molecular FormulaC32H24ClFN6
Molecular Weight547.04 g/mol
Exact Mass546.17
IUPAC NameN-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2F)cc1Cl
InChIInChI=1S/C32H24ClFN6/c1-19-16-17-21(18-24(19)33)35-30-32-37-31-28(20(2)38-40(31)22-10-4-3-5-11-22)29(23-12-6-7-13-25(23)34)39(32)27-15-9-8-14-26(27)36-30/h3-18,29H,1-2H3,(H,35,36)
InChIKeyJRLAQYXMOPQVIJ-UHFFFAOYSA-N
XLogP8.08
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 3806763) is N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2F)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is JRLAQYXMOPQVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN6/c1-19-16-17-21(18-24(19)33)35-30-32-37-31-28(20(2)38-40(31)22-10-4-3-5-11-22)29(23-12-6-7-13-25(23)34)39(32)27-15-9-8-14-26(27)36-30/h3-18,29H,1-2H3,(H,35,36).
What are the key properties of N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 547.04 g/mol, XLogP of 8.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 3806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).