N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine

C27H19ClFN3O — CID 71180617

IUPACN-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine
SMILESCOc1cccc(-c2ccc3cc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C27H19ClFN3O/c1-33-22-6-2-4-17(12-22)18-7-8-19-14-26(20-5-3-11-30-16-20)32-27(23(19)13-18)31-21-9-10-25(29)24(28)15-21/h2-16H,1H3,(H,31,32)
InChIKeyBDKBASUUQRZREJ-UHFFFAOYSA-N
MW455.92 g/mol
LogP7.51
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine

N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine (PubChem CID 71180617) has the molecular formula C27H19ClFN3O and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine
PubChem CID71180617
Molecular FormulaC27H19ClFN3O
Molecular Weight455.92 g/mol
Exact Mass455.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine
SMILESCOc1cccc(-c2ccc3cc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C27H19ClFN3O/c1-33-22-6-2-4-17(12-22)18-7-8-19-14-26(20-5-3-11-30-16-20)32-27(23(19)13-18)31-21-9-10-25(29)24(28)15-21/h2-16H,1H3,(H,31,32)
InChIKeyBDKBASUUQRZREJ-UHFFFAOYSA-N
XLogP7.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine (CID 71180617) is N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine is COc1cccc(-c2ccc3cc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine?
The InChIKey is BDKBASUUQRZREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O/c1-33-22-6-2-4-17(12-22)18-7-8-19-14-26(20-5-3-11-30-16-20)32-27(23(19)13-18)31-21-9-10-25(29)24(28)15-21/h2-16H,1H3,(H,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine?
N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine has a molecular weight of 455.92 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-3-pyridin-3-ylisoquinolin-1-amine is sourced from PubChem (CID 71180617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).