(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

C22H28N4O2 — CID 51308000

IUPAC(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCC2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H28N4O2/c1-2-28-18-12-9-17(10-13-18)11-14-21(27)25-16-6-7-19(25)22-24-23-20-8-4-3-5-15-26(20)22/h9-14,19H,2-8,15-16H2,1H3/b14-11+
InChIKeyVWYQWXRCNBATMF-SDNWHVSQSA-N
MW380.49 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 51308000) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID51308000
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCC2c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C22H28N4O2/c1-2-28-18-12-9-17(10-13-18)11-14-21(27)25-16-6-7-19(25)22-24-23-20-8-4-3-5-15-26(20)22/h9-14,19H,2-8,15-16H2,1H3/b14-11+
InChIKeyVWYQWXRCNBATMF-SDNWHVSQSA-N
XLogP3.78
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 86921805
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42890185
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
2-(4-ethoxyphenyl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 92593633
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
(6-ethoxy-3-pyridinyl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52519858
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
(Z)-3-cyclopropyl-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 94650590
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 51308000) is (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCCC2c2nnc3n2CCCCC3)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VWYQWXRCNBATMF-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-28-18-12-9-17(10-13-18)11-14-21(27)25-16-6-7-19(25)22-24-23-20-8-4-3-5-15-26(20)22/h9-14,19H,2-8,15-16H2,1H3/b14-11+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 51308000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).