3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde

C30H28FN3O2 — CID 21162101

IUPAC3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
SMILESO=Cc1c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C30H28FN3O2/c31-24-14-12-22(13-15-24)28(36)11-6-16-33-17-19-34(20-18-33)30-27(21-35)25-9-4-5-10-26(25)29(32-30)23-7-2-1-3-8-23/h1-5,7-10,12-15,21H,6,11,16-20H2
InChIKeyBYRKYMDVRBUTBD-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.64
Rot. Bonds8

About 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde

3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde (PubChem CID 21162101) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
PubChem CID21162101
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde
SMILESO=Cc1c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)nc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C30H28FN3O2/c31-24-14-12-22(13-15-24)28(36)11-6-16-33-17-19-34(20-18-33)30-27(21-35)25-9-4-5-10-26(25)29(32-30)23-7-2-1-3-8-23/h1-5,7-10,12-15,21H,6,11,16-20H2
InChIKeyBYRKYMDVRBUTBD-UHFFFAOYSA-N
XLogP5.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde (CID 21162101) is 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde is O=Cc1c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)nc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde?
The InChIKey is BYRKYMDVRBUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c31-24-14-12-22(13-15-24)28(36)11-6-16-33-17-19-34(20-18-33)30-27(21-35)25-9-4-5-10-26(25)29(32-30)23-7-2-1-3-8-23/h1-5,7-10,12-15,21H,6,11,16-20H2.
What are the key properties of 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde?
3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde has a molecular weight of 481.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]-1-phenylisoquinoline-4-carbaldehyde is sourced from PubChem (CID 21162101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).