7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine

C18H22ClFN4O — CID 163277704

IUPAC7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine
SMILESCC1(N2CCN(c3cc4cc(N)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=1S/C18H22ClFN4O/c1-18(11-25-10-16(18)20)24-4-2-23(3-5-24)15-7-12-8-17(21)22-9-13(12)6-14(15)19/h6-9,16H,2-5,10-11H2,1H3,(H2,21,22)/t16-,18?/m0/s1
InChIKeyQAQYNOLTHBJTTF-ATNAJCNCSA-N
MW364.85 g/mol
LogP2.72
Rot. Bonds2

About 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine

7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine (PubChem CID 163277704) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine
PubChem CID163277704
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine
SMILESCC1(N2CCN(c3cc4cc(N)ncc4cc3Cl)CC2)COC[C@@H]1F
InChIInChI=1S/C18H22ClFN4O/c1-18(11-25-10-16(18)20)24-4-2-23(3-5-24)15-7-12-8-17(21)22-9-13(12)6-14(15)19/h6-9,16H,2-5,10-11H2,1H3,(H2,21,22)/t16-,18?/m0/s1
InChIKeyQAQYNOLTHBJTTF-ATNAJCNCSA-N
XLogP2.72
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine?
The IUPAC name of 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine (CID 163277704) is 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine.
What is the SMILES notation for 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine?
The canonical SMILES for 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine is CC1(N2CCN(c3cc4cc(N)ncc4cc3Cl)CC2)COC[C@@H]1F.
What is the InChIKey of 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine?
The InChIKey is QAQYNOLTHBJTTF-ATNAJCNCSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-18(11-25-10-16(18)20)24-4-2-23(3-5-24)15-7-12-8-17(21)22-9-13(12)6-14(15)19/h6-9,16H,2-5,10-11H2,1H3,(H2,21,22)/t16-,18?/m0/s1.
What are the key properties of 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine?
7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine has a molecular weight of 364.85 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine is sourced from PubChem (CID 163277704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).