4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine

C27H29FN4OS — CID 166497297

IUPAC4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C27H29FN4OS/c1-18(26-13-20(17-34-26)22-6-4-3-5-19(22)15-29-2)31-27-24-14-21(32-9-11-33-12-10-32)7-8-23(24)25(28)16-30-27/h3-8,13-14,16-18,29H,9-12,15H2,1-2H3,(H,30,31)/t18-/m1/s1
InChIKeyQUNIWRAUHIMCLP-GOSISDBHSA-N
MW476.62 g/mol
LogP5.83
Rot. Bonds7

About 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine

4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine (PubChem CID 166497297) has the molecular formula C27H29FN4OS and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine.

Molecular Properties

Compound Name4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine
PubChem CID166497297
Molecular FormulaC27H29FN4OS
Molecular Weight476.62 g/mol
Exact Mass476.20
IUPAC Name4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1
InChIInChI=1S/C27H29FN4OS/c1-18(26-13-20(17-34-26)22-6-4-3-5-19(22)15-29-2)31-27-24-14-21(32-9-11-33-12-10-32)7-8-23(24)25(28)16-30-27/h3-8,13-14,16-18,29H,9-12,15H2,1-2H3,(H,30,31)/t18-/m1/s1
InChIKeyQUNIWRAUHIMCLP-GOSISDBHSA-N
XLogP5.83
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine?
The IUPAC name of 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine (CID 166497297) is 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine.
What is the SMILES notation for 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine?
The canonical SMILES for 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine is CNCc1ccccc1-c1csc([C@@H](C)Nc2ncc(F)c3ccc(N4CCOCC4)cc23)c1.
What is the InChIKey of 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine?
The InChIKey is QUNIWRAUHIMCLP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN4OS/c1-18(26-13-20(17-34-26)22-6-4-3-5-19(22)15-29-2)31-27-24-14-21(32-9-11-33-12-10-32)7-8-23(24)25(28)16-30-27/h3-8,13-14,16-18,29H,9-12,15H2,1-2H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine?
4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine has a molecular weight of 476.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylisoquinolin-1-amine is sourced from PubChem (CID 166497297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).