3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one

C43H55FN6O4 — CID 143767732

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(CC2CCC(c3cccc4c3oc(=O)n4CCCCN3CCN(c4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C43H55FN6O4/c44-35-16-18-36(19-17-35)48-30-28-46(29-31-48)21-4-6-23-50-39-10-7-8-37(41(39)54-43(50)52)34-14-12-33(13-15-34)32-47-26-24-45(25-27-47)20-3-5-22-49-38-9-1-2-11-40(38)53-42(49)51/h1-2,7-11,16-19,33-34H,3-6,12-15,20-32H2
InChIKeyGQBLJQFLOFGAOG-UHFFFAOYSA-N
MW738.95 g/mol
LogP6.62
Rot. Bonds14

About 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one

3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one (PubChem CID 143767732) has the molecular formula C43H55FN6O4 and a molecular weight of 738.95 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one
PubChem CID143767732
Molecular FormulaC43H55FN6O4
Molecular Weight738.95 g/mol
Exact Mass738.43
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(CC2CCC(c3cccc4c3oc(=O)n4CCCCN3CCN(c4ccc(F)cc4)CC3)CC2)CC1
InChIInChI=1S/C43H55FN6O4/c44-35-16-18-36(19-17-35)48-30-28-46(29-31-48)21-4-6-23-50-39-10-7-8-37(41(39)54-43(50)52)34-14-12-33(13-15-34)32-47-26-24-45(25-27-47)20-3-5-22-49-38-9-1-2-11-40(38)53-42(49)51/h1-2,7-11,16-19,33-34H,3-6,12-15,20-32H2
InChIKeyGQBLJQFLOFGAOG-UHFFFAOYSA-N
XLogP6.62
TPSA83.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-5-(4-fluorophenyl)-1,3-benzoxazol-2-one
CID 58386774
3-[[1-(2-Fluorobenzyl)piperidin-4-yl]methyl]benzo[d]oxazol-2(3H)-one
CID 25197373
3-((1-(biphenyl-4-ylmethyl)piperidin-4-yl)methyl)benzo[d]oxazol-2(3H)-one
CID 25197376
3-[[1-(4-Fluorobenzyl)piperidin-4-yl]methyl]benzo[d]oxazol-2(3H)-one
CID 25199439
3-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1,3-benzoxazol-2-one;hydrochloride
CID 45260539
N-methyl-2-(2-oxo-7-phenyl-1,3-benzoxazol-3-yl)-N-phenylacetamide
CID 70697414
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one
CID 58386772
3-[4-(4-Phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630075
2(3H)-Benzoxazolone, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
CID 3067415
3-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-6-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-3H-benzooxazol-2-one
CID 44320657
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 10115634

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one (CID 143767732) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(CC2CCC(c3cccc4c3oc(=O)n4CCCCN3CCN(c4ccc(F)cc4)CC3)CC2)CC1.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one?
The InChIKey is GQBLJQFLOFGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55FN6O4/c44-35-16-18-36(19-17-35)48-30-28-46(29-31-48)21-4-6-23-50-39-10-7-8-37(41(39)54-43(50)52)34-14-12-33(13-15-34)32-47-26-24-45(25-27-47)20-3-5-22-49-38-9-1-2-11-40(38)53-42(49)51/h1-2,7-11,16-19,33-34H,3-6,12-15,20-32H2.
What are the key properties of 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one?
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one has a molecular weight of 738.95 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-7-[4-[[4-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]piperazin-1-yl]methyl]cyclohexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 143767732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).