(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide

C26H25FN4O2 — CID 46053202

IUPAC(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)nc1
InChIInChI=1S/C26H25FN4O2/c27-23-10-5-4-9-22(23)26(33)31-16-6-15-30(17-18-31)24-13-12-21(19-28-24)29-25(32)14-11-20-7-2-1-3-8-20/h1-5,7-14,19H,6,15-18H2,(H,29,32)/b14-11+
InChIKeyKGXRLBGJXIDJAG-SDNWHVSQSA-N
MW444.51 g/mol
LogP4.23
Rot. Bonds5

About (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide

(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide (PubChem CID 46053202) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
PubChem CID46053202
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)nc1
InChIInChI=1S/C26H25FN4O2/c27-23-10-5-4-9-22(23)26(33)31-16-6-15-30(17-18-31)24-13-12-21(19-28-24)29-25(32)14-11-20-7-2-1-3-8-20/h1-5,7-14,19H,6,15-18H2,(H,29,32)/b14-11+
InChIKeyKGXRLBGJXIDJAG-SDNWHVSQSA-N
XLogP4.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
(E)-3-phenyl-N-[6-[4-(thiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 46042022
N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 46053309
N-[6-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 46041978
[6-(azepan-1-yl)-3-pyridinyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 112818698
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
3-phenyl-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1055016
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
(E)-3-phenyl-N-[6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]prop-2-enamide
CID 42857400
1-(3-fluoro-4-methylphenyl)-3-[6-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053513
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
CID 46450744

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide (CID 46053202) is (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCN(C(=O)c3ccccc3F)CC2)nc1.
What is the InChIKey of (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide?
The InChIKey is KGXRLBGJXIDJAG-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-23-10-5-4-9-22(23)26(33)31-16-6-15-30(17-18-31)24-13-12-21(19-28-24)29-25(32)14-11-20-7-2-1-3-8-20/h1-5,7-14,19H,6,15-18H2,(H,29,32)/b14-11+.
What are the key properties of (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide?
(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide has a molecular weight of 444.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46053202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).