1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

C21H28N2O2 — CID 110806562

IUPAC1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCCC2)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H28N2O2/c24-20(15-16-6-7-17-4-1-2-5-19(17)14-16)22-10-3-11-23(13-12-22)21(25)18-8-9-18/h6-7,14,18H,1-5,8-13,15H2
InChIKeyOFEPMMRRYJACNY-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.58
Rot. Bonds3

About 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (PubChem CID 110806562) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
PubChem CID110806562
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCCC2)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H28N2O2/c24-20(15-16-6-7-17-4-1-2-5-19(17)14-16)22-10-3-11-23(13-12-22)21(25)18-8-9-18/h6-7,14,18H,1-5,8-13,15H2
InChIKeyOFEPMMRRYJACNY-UHFFFAOYSA-N
XLogP2.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
N-cyclopentyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813829
N-tert-butyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813796
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
N-tert-butyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813828
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284
2-(2,3-dihydro-1H-inden-5-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110767307

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (CID 110806562) is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is O=C(Cc1ccc2c(c1)CCCC2)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The InChIKey is OFEPMMRRYJACNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(15-16-6-7-17-4-1-2-5-19(17)14-16)22-10-3-11-23(13-12-22)21(25)18-8-9-18/h6-7,14,18H,1-5,8-13,15H2.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is sourced from PubChem (CID 110806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).