(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide

C17H20FN3O3 — CID 9219034

IUPAC(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H20FN3O3/c18-14-8-5-13(6-9-14)7-10-15(22)19-20-16(23)12-21-11-3-1-2-4-17(21)24/h5-10H,1-4,11-12H2,(H,19,22)(H,20,23)/b10-7+
InChIKeyMDIHFWJSARBPIT-JXMROGBWSA-N
MW333.36 g/mol
LogP1.39
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide

(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide (PubChem CID 9219034) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
PubChem CID9219034
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H20FN3O3/c18-14-8-5-13(6-9-14)7-10-15(22)19-20-16(23)12-21-11-3-1-2-4-17(21)24/h5-10H,1-4,11-12H2,(H,19,22)(H,20,23)/b10-7+
InChIKeyMDIHFWJSARBPIT-JXMROGBWSA-N
XLogP1.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
CID 9161760
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
CID 9093077
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
5-chloro-2-fluoro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9093083
ethyl (E)-3-[4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 78860990
N'-[2-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
N-(2-chloro-4-fluorophenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 4787566
(E)-3-(4-fluorophenyl)-N'-(2-phenylacetyl)prop-2-enehydrazide
CID 923626
N'-[2-(2-oxoazepan-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9185791
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869967

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide (CID 9219034) is (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide is O=C(/C=C/c1ccc(F)cc1)NNC(=O)CN1CCCCCC1=O.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The InChIKey is MDIHFWJSARBPIT-JXMROGBWSA-N. The full InChI is InChI=1S/C17H20FN3O3/c18-14-8-5-13(6-9-14)7-10-15(22)19-20-16(23)12-21-11-3-1-2-4-17(21)24/h5-10H,1-4,11-12H2,(H,19,22)(H,20,23)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide has a molecular weight of 333.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9219034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).