cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

C15H22N2O — CID 94819352

IUPACcyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)C1CC1
InChIInChI=1S/C15H22N2O/c1-16-10-5-7-13(16)14-6-3-2-4-11-17(14)15(18)12-8-9-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3/t14-/m0/s1
InChIKeyLIRXIBVGSGWPQE-AWEZNQCLSA-N
MW246.35 g/mol
LogP2.88
Rot. Bonds2

About cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (PubChem CID 94819352) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
PubChem CID94819352
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Namecyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
SMILESCn1cccc1[C@@H]1CCCCCN1C(=O)C1CC1
InChIInChI=1S/C15H22N2O/c1-16-10-5-7-13(16)14-6-3-2-4-11-17(14)15(18)12-8-9-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3/t14-/m0/s1
InChIKeyLIRXIBVGSGWPQE-AWEZNQCLSA-N
XLogP2.88
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
CID 124628587
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
CID 24653757

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone (CID 94819352) is cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is Cn1cccc1[C@@H]1CCCCCN1C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
The InChIKey is LIRXIBVGSGWPQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O/c1-16-10-5-7-13(16)14-6-3-2-4-11-17(14)15(18)12-8-9-12/h5,7,10,12,14H,2-4,6,8-9,11H2,1H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone?
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone has a molecular weight of 246.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone is sourced from PubChem (CID 94819352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).