1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline

C23H27FN4 — CID 67559548

IUPAC1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2ccccc2CCN1N1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C23H27FN4/c1-2-22-19-6-4-3-5-16(19)11-14-28(22)27-12-9-17(10-13-27)23-20-8-7-18(24)15-21(20)25-26-23/h3-8,15,17,22H,2,9-14H2,1H3,(H,25,26)
InChIKeyPSQGMEKMIXSSJS-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.81
Rot. Bonds3

About 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline

1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67559548) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID67559548
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline
SMILESCCC1c2ccccc2CCN1N1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C23H27FN4/c1-2-22-19-6-4-3-5-16(19)11-14-28(22)27-12-9-17(10-13-27)23-20-8-7-18(24)15-21(20)25-26-23/h3-8,15,17,22H,2,9-14H2,1H3,(H,25,26)
InChIKeyPSQGMEKMIXSSJS-UHFFFAOYSA-N
XLogP4.81
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline (CID 67559548) is 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline is CCC1c2ccccc2CCN1N1CCC(c2[nH]nc3cc(F)ccc23)CC1.
What is the InChIKey of 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PSQGMEKMIXSSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-2-22-19-6-4-3-5-16(19)11-14-28(22)27-12-9-17(10-13-27)23-20-8-7-18(24)15-21(20)25-26-23/h3-8,15,17,22H,2,9-14H2,1H3,(H,25,26).
What are the key properties of 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline?
1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 378.50 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67559548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).