N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine

C29H27ClFN5 — CID 56592654

IUPACN-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H27ClFN5/c1-3-36(4-2)15-14-33-27-10-8-20(21-11-13-32-18-25(21)27)23-17-28(24-16-19(30)7-9-26(24)31)35-29-22(23)6-5-12-34-29/h5-13,16-18,33H,3-4,14-15H2,1-2H3
InChIKeyMXNGQKPNUWMFNG-UHFFFAOYSA-N
MW500.02 g/mol
LogP7.06
Rot. Bonds8

About N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine

N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 56592654) has the molecular formula C29H27ClFN5 and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID56592654
Molecular FormulaC29H27ClFN5
Molecular Weight500.02 g/mol
Exact Mass499.19
IUPAC NameN-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H27ClFN5/c1-3-36(4-2)15-14-33-27-10-8-20(21-11-13-32-18-25(21)27)23-17-28(24-16-19(30)7-9-26(24)31)35-29-22(23)6-5-12-34-29/h5-13,16-18,33H,3-4,14-15H2,1-2H3
InChIKeyMXNGQKPNUWMFNG-UHFFFAOYSA-N
XLogP7.06
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.02
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine (CID 56592654) is N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12.
What is the InChIKey of N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is MXNGQKPNUWMFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5/c1-3-36(4-2)15-14-33-27-10-8-20(21-11-13-32-18-25(21)27)23-17-28(24-16-19(30)7-9-26(24)31)35-29-22(23)6-5-12-34-29/h5-13,16-18,33H,3-4,14-15H2,1-2H3.
What are the key properties of N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine?
N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 500.02 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 56592654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).