7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C32H35FN4O2 — CID 71152026

IUPAC7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccc(F)cc4)CC3)cc2N1
InChIInChI=1S/C32H35FN4O2/c33-26-10-6-24(7-11-26)23-37-16-14-28-30(4-3-5-31(28)37)36-19-17-35(18-20-36)15-1-2-21-39-27-12-8-25-9-13-32(38)34-29(25)22-27/h3-8,10-12,14,16,22H,1-2,9,13,15,17-21,23H2,(H,34,38)
InChIKeyCCMLDGCVAGTXJF-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.69
Rot. Bonds9

About 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71152026) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID71152026
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccc(F)cc4)CC3)cc2N1
InChIInChI=1S/C32H35FN4O2/c33-26-10-6-24(7-11-26)23-37-16-14-28-30(4-3-5-31(28)37)36-19-17-35(18-20-36)15-1-2-21-39-27-12-8-25-9-13-32(38)34-29(25)22-27/h3-8,10-12,14,16,22H,1-2,9,13,15,17-21,23H2,(H,34,38)
InChIKeyCCMLDGCVAGTXJF-UHFFFAOYSA-N
XLogP5.69
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 71152026) is 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4ccc(F)cc4)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CCMLDGCVAGTXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c33-26-10-6-24(7-11-26)23-37-16-14-28-30(4-3-5-31(28)37)36-19-17-35(18-20-36)15-1-2-21-39-27-12-8-25-9-13-32(38)34-29(25)22-27/h3-8,10-12,14,16,22H,1-2,9,13,15,17-21,23H2,(H,34,38).
What are the key properties of 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 526.66 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[1-[(4-fluorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71152026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).