1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

C18H22FN3O — CID 119417104

IUPAC1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCNCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-13-12-17(18(23)21-10-3-8-20-9-11-21)14(2)22(13)16-6-4-15(19)5-7-16/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMWOKRCIEEJYQHH-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.67
Rot. Bonds2

About 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone

1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 119417104) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID119417104
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCCNCC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-13-12-17(18(23)21-10-3-8-20-9-11-21)14(2)22(13)16-6-4-15(19)5-7-16/h4-7,12,20H,3,8-11H2,1-2H3
InChIKeyMWOKRCIEEJYQHH-UHFFFAOYSA-N
XLogP2.67
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 33017158
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472333
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119415116
1,4-diazepan-1-yl-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone;hydrochloride
CID 119415115
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119416222
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 120820413
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820686

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 119417104) is 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCCNCC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is MWOKRCIEEJYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-13-12-17(18(23)21-10-3-8-20-9-11-21)14(2)22(13)16-6-4-15(19)5-7-16/h4-7,12,20H,3,8-11H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone?
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 315.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 119417104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).