(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride

C23H30FN5O — CID 156887871

IUPAC(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
SMILESCC/C=C(C(\F)=N\C)/c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1
InChIInChI=1S/C23H30FN5O/c1-4-6-18(23(24)25-3)17-7-8-19(21(30)15-17)20-13-16(5-2)14-22(28-27-20)29-11-9-26-10-12-29/h6-8,13,15,26,30H,4-5,9-12,14H2,1-3H3/b18-6-,25-23-
InChIKeyWHOYKFKKKWQACS-FFJOGUJJSA-N
MW411.53 g/mol
LogP3.93
Rot. Bonds5

About (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride

(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride (PubChem CID 156887871) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
PubChem CID156887871
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride
SMILESCC/C=C(C(\F)=N\C)/c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1
InChIInChI=1S/C23H30FN5O/c1-4-6-18(23(24)25-3)17-7-8-19(21(30)15-17)20-13-16(5-2)14-22(28-27-20)29-11-9-26-10-12-29/h6-8,13,15,26,30H,4-5,9-12,14H2,1-3H3/b18-6-,25-23-
InChIKeyWHOYKFKKKWQACS-FFJOGUJJSA-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'}

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Related Compounds

2-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-5-[(E)-3-fluoro-1-methyliminopent-2-en-2-yl]phenol
CID 156887475
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-(3-ethylpiperazin-1-yl)-4H-diazepin-7-yl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol
CID 156887994
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
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
2-(4-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766948
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
N-[5-(6-ethylpyrazin-2-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
CID 158694746

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride?
The IUPAC name of (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride (CID 156887871) is (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride?
The canonical SMILES for (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride is CC/C=C(C(\F)=N\C)/c1ccc(C2=NN=C(N3CCNCC3)CC(CC)=C2)c(O)c1.
What is the InChIKey of (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride?
The InChIKey is WHOYKFKKKWQACS-FFJOGUJJSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-4-6-18(23(24)25-3)17-7-8-19(21(30)15-17)20-13-16(5-2)14-22(28-27-20)29-11-9-26-10-12-29/h6-8,13,15,26,30H,4-5,9-12,14H2,1-3H3/b18-6-,25-23-.
What are the key properties of (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride?
(Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride 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 (Z)-2-[4-(5-ethyl-3-piperazin-1-yl-4H-diazepin-7-yl)-3-hydroxyphenyl]-N-methylpent-2-enimidoyl fluoride is sourced from PubChem (CID 156887871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).