2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone

C20H24N2O2 — CID 67162084

IUPAC2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1ccc2c(c1)CCN(C1=CC=C1)CC2)N1CCOCC1
InChIInChI=1S/C20H24N2O2/c23-20(22-10-12-24-13-11-22)15-16-4-5-17-6-8-21(19-2-1-3-19)9-7-18(17)14-16/h1-5,14H,6-13,15H2
InChIKeyAXFWFMVYIQBLPG-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.94
Rot. Bonds3

About 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone

2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone (PubChem CID 67162084) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone
PubChem CID67162084
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cc1ccc2c(c1)CCN(C1=CC=C1)CC2)N1CCOCC1
InChIInChI=1S/C20H24N2O2/c23-20(22-10-12-24-13-11-22)15-16-4-5-17-6-8-21(19-2-1-3-19)9-7-18(17)14-16/h1-5,14H,6-13,15H2
InChIKeyAXFWFMVYIQBLPG-UHFFFAOYSA-N
XLogP1.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-morpholin-4-ylethanone
CID 58277805
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
(2S)-N,2-dimethyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]morpholine-2-carboxamide
CID 124999466
2-(4-amino-3-hydroxyphenyl)-1-morpholin-4-ylethanone
CID 69370465
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
6-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175564
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 67161587
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
CID 67162735
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208855
tert-butyl 4-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 67161949
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone (CID 67162084) is 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone is O=C(Cc1ccc2c(c1)CCN(C1=CC=C1)CC2)N1CCOCC1.
What is the InChIKey of 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone?
The InChIKey is AXFWFMVYIQBLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-20(22-10-12-24-13-11-22)15-16-4-5-17-6-8-21(19-2-1-3-19)9-7-18(17)14-16/h1-5,14H,6-13,15H2.
What are the key properties of 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone?
2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone has a molecular weight of 324.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67162084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).