(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

C19H25BrN2O3 — CID 17489700

IUPAC(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H25BrN2O3/c20-17-7-5-16(25-17)6-8-18(23)21-13-9-15(10-14-21)19(24)22-11-3-1-2-4-12-22/h5-8,15H,1-4,9-14H2/b8-6+
InChIKeyJMMOXOLMSVCFHL-SOFGYWHQSA-N
MW409.32 g/mol
LogP3.70
Rot. Bonds3

About (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (PubChem CID 17489700) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
PubChem CID17489700
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H25BrN2O3/c20-17-7-5-16(25-17)6-8-18(23)21-13-9-15(10-14-21)19(24)22-11-3-1-2-4-12-22/h5-8,15H,1-4,9-14H2/b8-6+
InChIKeyJMMOXOLMSVCFHL-SOFGYWHQSA-N
XLogP3.70
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-1-[3-(5-methyl-2-furyl)acryloyl]piperidine
CID 5865129
1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 2129213
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8151426
Tert-butyl 4-(5-bromofuran-2-yl)piperidine-1-carboxylate
CID 137951563
(2E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
N-[(5-bromofuran-2-yl)methyl]-N-methyl-1-(prop-2-yn-1-yl)piperidine-4-carboxamide
CID 53520690
(E)-3-(5-bromofuran-2-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 75462938
1-(Azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874176
(E)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 903969
3-(5-Methylfuran-2-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 923464
(E)-3-(5-methylfuran-2-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 923465
3-(5-Methylfuran-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 923468

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (CID 17489700) is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)o1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The InChIKey is JMMOXOLMSVCFHL-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H25BrN2O3/c20-17-7-5-16(25-17)6-8-18(23)21-13-9-15(10-14-21)19(24)22-11-3-1-2-4-12-22/h5-8,15H,1-4,9-14H2/b8-6+.
What are the key properties of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one has a molecular weight of 409.32 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 17489700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).