1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone

C11H17N3O — CID 119414366

IUPAC1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1c[nH]cc1C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N3O/c1-9-7-13-8-10(9)11(15)14-5-2-3-12-4-6-14/h7-8,12-13H,2-6H2,1H3
InChIKeyFDSGKYNLFXMHIS-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.76
Rot. Bonds1

About 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone

1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 119414366) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
PubChem CID119414366
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1c[nH]cc1C(=O)N1CCCNCC1
InChIInChI=1S/C11H17N3O/c1-9-7-13-8-10(9)11(15)14-5-2-3-12-4-6-14/h7-8,12-13H,2-6H2,1H3
InChIKeyFDSGKYNLFXMHIS-UHFFFAOYSA-N
XLogP0.76
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methyl-1H-pyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 131160128
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
piperazin-1-yl-(2-propan-2-ylphenyl)methanone
CID 82510229
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone (CID 119414366) is 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone is Cc1c[nH]cc1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is FDSGKYNLFXMHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9-7-13-8-10(9)11(15)14-5-2-3-12-4-6-14/h7-8,12-13H,2-6H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone?
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 207.28 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 119414366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).