3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride

C25H27ClFN5O — CID 56659246

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O.ClH/c26-19-7-9-20(10-8-19)30-15-13-29(14-16-30)11-3-4-12-31-18-28-24-21-5-1-2-6-23(21)27-17-22(24)25(31)32;/h1-2,5-10,17-18H,3-4,11-16H2;1H
InChIKeyYRSNYVOLJDMYBN-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.11
Rot. Bonds6

About 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride (PubChem CID 56659246) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
PubChem CID56659246
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
SMILESCl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O.ClH/c26-19-7-9-20(10-8-19)30-15-13-29(14-16-30)11-3-4-12-31-18-28-24-21-5-1-2-6-23(21)27-17-22(24)25(31)32;/h1-2,5-10,17-18H,3-4,11-16H2;1H
InChIKeyYRSNYVOLJDMYBN-UHFFFAOYSA-N
XLogP4.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664691
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-9-methylpyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56676420
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride
CID 56679680
3-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;trihydrochloride
CID 90664694
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664583
3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrimido[5,4-c]quinolin-4-one
CID 53377137
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-8-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664445
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methylpyrimido[5,4-c]quinolin-4-one
CID 53375700
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-8-methylpyrimido[5,4-c]quinolin-4-one
CID 53375699
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-9-methylpyrimido[5,4-c]quinolin-4-one;dihydrochloride
CID 90664947
2-(4-oxoquinazolin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46427247
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride (CID 56659246) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride is Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
The InChIKey is YRSNYVOLJDMYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O.ClH/c26-19-7-9-20(10-8-19)30-15-13-29(14-16-30)11-3-4-12-31-18-28-24-21-5-1-2-6-23(21)27-17-22(24)25(31)32;/h1-2,5-10,17-18H,3-4,11-16H2;1H.
What are the key properties of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride?
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride has a molecular weight of 467.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrimido[5,4-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 56659246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).