4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one

C22H27N3O3 — CID 157013730

IUPAC4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCc3ccccc3C2)o1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-19(28-16)15-24-12-10-23-22(27)20(24)13-21(26)25-11-4-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,8-9,20H,4,7,10-15H2,1H3,(H,23,27)
InChIKeyJTFABKDKFJDDOY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.25
Rot. Bonds4

About 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one

4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one (PubChem CID 157013730) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one
PubChem CID157013730
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCc3ccccc3C2)o1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-19(28-16)15-24-12-10-23-22(27)20(24)13-21(26)25-11-4-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,8-9,20H,4,7,10-15H2,1H3,(H,23,27)
InChIKeyJTFABKDKFJDDOY-UHFFFAOYSA-N
XLogP2.25
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
CID 97433851
(3S)-3-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 125159069
3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 119061653
3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 45190532
(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one
CID 125176564
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
N-methyl-2-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 45185862
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529
N-methyl-2-[(2S)-1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 26321929
(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
2-piperidin-3-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153568

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one (CID 157013730) is 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one is Cc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCc3ccccc3C2)o1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one?
The InChIKey is JTFABKDKFJDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-8-9-19(28-16)15-24-12-10-23-22(27)20(24)13-21(26)25-11-4-7-17-5-2-3-6-18(17)14-25/h2-3,5-6,8-9,20H,4,7,10-15H2,1H3,(H,23,27).
What are the key properties of 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one?
4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 157013730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).