2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol

C23H30FN5O — CID 156887475

IUPAC2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
SMILESCCC1=CC(c2ccc(C(/C=N/C)=C(\F)CC)cc2O)=NN=C(N2CCNCC2)C1
InChIInChI=1S/C23H30FN5O/c1-4-16-12-21(27-28-23(13-16)29-10-8-26-9-11-29)18-7-6-17(14-22(18)30)19(15-25-3)20(24)5-2/h6-7,12,14-15,26,30H,4-5,8-11,13H2,1-3H3/b20-19-,25-15+
InChIKeyIVUBUKBCOADEPB-YJEXVIRNSA-N
MW411.53 g/mol
LogP3.93
Rot. Bonds5

About 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol (PubChem CID 156887475) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol.

Molecular Properties

Compound Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
PubChem CID156887475
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
SMILESCCC1=CC(c2ccc(C(/C=N/C)=C(\F)CC)cc2O)=NN=C(N2CCNCC2)C1
InChIInChI=1S/C23H30FN5O/c1-4-16-12-21(27-28-23(13-16)29-10-8-26-9-11-29)18-7-6-17(14-22(18)30)19(15-25-3)20(24)5-2/h6-7,12,14-15,26,30H,4-5,8-11,13H2,1-3H3/b20-19-,25-15+
InChIKeyIVUBUKBCOADEPB-YJEXVIRNSA-N
XLogP3.93
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
CID 156887871
2-[5-ethyl-3-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
CID 156887994
5-[(3E)-5,6-bis(methylimino)hepta-1,3-dien-3-yl]-2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)phenol;ethane
CID 156887386
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[6-methylimino-1-[(E)-prop-1-enyl]-3-pyridinyl]phenol;propane
CID 156887983
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-imidazol-1-ylphenol;propane
CID 156887737
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-(5-methyl-1-propylpyrazol-4-yl)phenol
CID 156887595
2-[3-[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348595
ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]phenol;propane
CID 156887557
cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
CID 156887332
4-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzene-1,3-diol
CID 122668656
5-[3-ethyl-4-[5-ethyl-3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4H-diazepin-7-yl]phenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 153348631
[6-(3-ethyl-4-hydroxyphenyl)-3-pyridinyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 167870764

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol?
The IUPAC name of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol (CID 156887475) is 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol.
What is the SMILES notation for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol?
The canonical SMILES for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol is CCC1=CC(c2ccc(C(/C=N/C)=C(\F)CC)cc2O)=NN=C(N2CCNCC2)C1.
What is the InChIKey of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol?
The InChIKey is IVUBUKBCOADEPB-YJEXVIRNSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-4-16-12-21(27-28-23(13-16)29-10-8-26-9-11-29)18-7-6-17(14-22(18)30)19(15-25-3)20(24)5-2/h6-7,12,14-15,26,30H,4-5,8-11,13H2,1-3H3/b20-19-,25-15+.
What are the key properties of 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol?
2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol has a molecular weight of 411.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol is sourced from PubChem (CID 156887475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).