4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one

C25H36FN3O2 — CID 144826860

IUPAC4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
SMILESC/C=C\C(=C(/C)F)C1(NCc2ccc(O)c(CN3CCN(C)CC3)c2)CCC(=O)CC1
InChIInChI=1S/C25H36FN3O2/c1-4-5-23(19(2)26)25(10-8-22(30)9-11-25)27-17-20-6-7-24(31)21(16-20)18-29-14-12-28(3)13-15-29/h4-7,16,27,31H,8-15,17-18H2,1-3H3/b5-4-,23-19-
InChIKeyJQMHLMXVUYMHDQ-AIOFJAQPSA-N
MW429.58 g/mol
LogP3.93
Rot. Bonds7

About 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one

4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one (PubChem CID 144826860) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
PubChem CID144826860
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC Name4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one
SMILESC/C=C\C(=C(/C)F)C1(NCc2ccc(O)c(CN3CCN(C)CC3)c2)CCC(=O)CC1
InChIInChI=1S/C25H36FN3O2/c1-4-5-23(19(2)26)25(10-8-22(30)9-11-25)27-17-20-6-7-24(31)21(16-20)18-29-14-12-28(3)13-15-29/h4-7,16,27,31H,8-15,17-18H2,1-3H3/b5-4-,23-19-
InChIKeyJQMHLMXVUYMHDQ-AIOFJAQPSA-N
XLogP3.93
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one (CID 144826860) is 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one is C/C=C\C(=C(/C)F)C1(NCc2ccc(O)c(CN3CCN(C)CC3)c2)CCC(=O)CC1.
What is the InChIKey of 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
The InChIKey is JQMHLMXVUYMHDQ-AIOFJAQPSA-N. The full InChI is InChI=1S/C25H36FN3O2/c1-4-5-23(19(2)26)25(10-8-22(30)9-11-25)27-17-20-6-7-24(31)21(16-20)18-29-14-12-28(3)13-15-29/h4-7,16,27,31H,8-15,17-18H2,1-3H3/b5-4-,23-19-.
What are the key properties of 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one?
4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one has a molecular weight of 429.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-2-fluorohexa-2,4-dien-3-yl]-4-[[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]cyclohexan-1-one is sourced from PubChem (CID 144826860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).