6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

C22H22ClFN2O2 — CID 44552966

IUPAC6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESN[C@@H](c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27)/t14?,17?,21-/m0/s1
InChIKeyPPHYHKQOKOHXMK-FXMMLYEBSA-N
MW400.88 g/mol
LogP4.96
Rot. Bonds4

About 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one

6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (PubChem CID 44552966) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
PubChem CID44552966
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
SMILESN[C@@H](c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C22H22ClFN2O2/c23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27)/t14?,17?,21-/m0/s1
InChIKeyPPHYHKQOKOHXMK-FXMMLYEBSA-N
XLogP4.96
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one (CID 44552966) is 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is N[C@@H](c1ccc(F)cc1)C1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
The InChIKey is PPHYHKQOKOHXMK-FXMMLYEBSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c23-19-12-18-15(9-10-26-22(18)27)11-20(19)28-17-7-3-14(4-8-17)21(25)13-1-5-16(24)6-2-13/h1-2,5-6,9-12,14,17,21H,3-4,7-8,25H2,(H,26,27)/t14?,17?,21-/m0/s1.
What are the key properties of 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one?
6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one has a molecular weight of 400.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(R)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 44552966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).