1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide

C27H32FN5O2 — CID 53102384

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C27H32FN5O2/c28-24-4-1-2-5-25(24)32-12-14-33(15-13-32)26-23-20-22(7-6-21(23)8-10-29-26)27(34)30-9-3-11-31-16-18-35-19-17-31/h1-2,4-8,10,20H,3,9,11-19H2,(H,30,34)
InChIKeyIHXDINNHZFXJEC-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.15
Rot. Bonds7

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide

1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide (PubChem CID 53102384) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
PubChem CID53102384
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C27H32FN5O2/c28-24-4-1-2-5-25(24)32-12-14-33(15-13-32)26-23-20-22(7-6-21(23)8-10-29-26)27(34)30-9-3-11-31-16-18-35-19-17-31/h1-2,4-8,10,20H,3,9,11-19H2,(H,30,34)
InChIKeyIHXDINNHZFXJEC-UHFFFAOYSA-N
XLogP3.15
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide (CID 53102384) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide is O=C(NCCCN1CCOCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide?
The InChIKey is IHXDINNHZFXJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c28-24-4-1-2-5-25(24)32-12-14-33(15-13-32)26-23-20-22(7-6-21(23)8-10-29-26)27(34)30-9-3-11-31-16-18-35-19-17-31/h1-2,4-8,10,20H,3,9,11-19H2,(H,30,34).
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide?
1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53102384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).