6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one

C23H23ClFN3O3 — CID 24999618

IUPAC6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESN[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H23ClFN3O3/c24-19-13-18-15(5-8-27-22(18)29)12-21(19)31-17-6-9-28(10-7-17)23(30)20(26)11-14-1-3-16(25)4-2-14/h1-5,8,12-13,17,20H,6-7,9-11,26H2,(H,27,29)/t20-/m0/s1
InChIKeyKTGRAWHYOJDCGI-FQEVSTJZSA-N
MW443.91 g/mol
LogP3.26
Rot. Bonds5

About 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one

6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 24999618) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID24999618
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESN[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C23H23ClFN3O3/c24-19-13-18-15(5-8-27-22(18)29)12-21(19)31-17-6-9-28(10-7-17)23(30)20(26)11-14-1-3-16(25)4-2-14/h1-5,8,12-13,17,20H,6-7,9-11,26H2,(H,27,29)/t20-/m0/s1
InChIKeyKTGRAWHYOJDCGI-FQEVSTJZSA-N
XLogP3.26
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one (CID 24999618) is 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one is N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is KTGRAWHYOJDCGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c24-19-13-18-15(5-8-27-22(18)29)12-21(19)31-17-6-9-28(10-7-17)23(30)20(26)11-14-1-3-16(25)4-2-14/h1-5,8,12-13,17,20H,6-7,9-11,26H2,(H,27,29)/t20-/m0/s1.
What are the key properties of 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 443.91 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 24999618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).