(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one

C26H28N4O2 — CID 86941346

IUPAC(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)CC2)nn1
InChIInChI=1S/C26H28N4O2/c1-21-11-13-25(28-27-21)29-15-6-16-30(18-17-29)26(31)14-12-22-9-5-10-24(19-22)32-20-23-7-3-2-4-8-23/h2-5,7-14,19H,6,15-18,20H2,1H3/b14-12+
InChIKeyKCDXTJMEDAICDX-WYMLVPIESA-N
MW428.54 g/mol
LogP4.12
Rot. Bonds6

About (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 86941346) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID86941346
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)CC2)nn1
InChIInChI=1S/C26H28N4O2/c1-21-11-13-25(28-27-21)29-15-6-16-30(18-17-29)26(31)14-12-22-9-5-10-24(19-22)32-20-23-7-3-2-4-8-23/h2-5,7-14,19H,6,15-18,20H2,1H3/b14-12+
InChIKeyKCDXTJMEDAICDX-WYMLVPIESA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75369805
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 75462658
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 56699712
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (CID 86941346) is (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is Cc1ccc(N2CCCN(C(=O)/C=C/c3cccc(OCc4ccccc4)c3)CC2)nn1.
What is the InChIKey of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is KCDXTJMEDAICDX-WYMLVPIESA-N. The full InChI is InChI=1S/C26H28N4O2/c1-21-11-13-25(28-27-21)29-15-6-16-30(18-17-29)26(31)14-12-22-9-5-10-24(19-22)32-20-23-7-3-2-4-8-23/h2-5,7-14,19H,6,15-18,20H2,1H3/b14-12+.
What are the key properties of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 428.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 86941346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).