1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide

C25H27FN4O2 — CID 53010033

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h3-10,16,22H,1-2,11-15,17H2,(H,28,31)
InChIKeySUGCDKUPXQAZHQ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.61
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide

1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide (PubChem CID 53010033) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide
PubChem CID53010033
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C25H27FN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h3-10,16,22H,1-2,11-15,17H2,(H,28,31)
InChIKeySUGCDKUPXQAZHQ-UHFFFAOYSA-N
XLogP3.61
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide (CID 53010033) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide is O=C(NCC1CCCO1)c1ccc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide?
The InChIKey is SUGCDKUPXQAZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-20-5-7-21(8-6-20)29-11-13-30(14-12-29)24-23-16-19(4-3-18(23)9-10-27-24)25(31)28-17-22-2-1-15-32-22/h3-10,16,22H,1-2,11-15,17H2,(H,28,31).
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide?
1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53010033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).