cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C18H27N3O2 — CID 137336165

IUPACcycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)C2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2/c22-17(15-6-3-1-2-4-7-15)20-10-5-11-21(13-12-20)18(23)16-8-9-19-14-16/h8-9,14-15,19H,1-7,10-13H2
InChIKeyFKJWITAAEXRFDG-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.66
Rot. Bonds2

About cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 137336165) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID137336165
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namecycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)C2CCCCCC2)CC1
InChIInChI=1S/C18H27N3O2/c22-17(15-6-3-1-2-4-7-15)20-10-5-11-21(13-12-20)18(23)16-8-9-19-14-16/h8-9,14-15,19H,1-7,10-13H2
InChIKeyFKJWITAAEXRFDG-UHFFFAOYSA-N
XLogP2.66
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110803788
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclohexyl-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544690
1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxylic acid
CID 82472992
cyclohexyl-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110801056
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
(3-hydroxypiperidin-1-yl)-(1H-pyrrol-3-yl)methanone
CID 115276942
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110809208
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 137336165) is cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc[nH]c1)N1CCCN(C(=O)C2CCCCCC2)CC1.
What is the InChIKey of cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FKJWITAAEXRFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-17(15-6-3-1-2-4-7-15)20-10-5-11-21(13-12-20)18(23)16-8-9-19-14-16/h8-9,14-15,19H,1-7,10-13H2.
What are the key properties of cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 317.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137336165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).