(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone

C21H28FN3O — CID 70719048

IUPAC(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(C3CCCC3)CC2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H28FN3O/c1-15-18-14-16(22)8-9-19(18)23(2)20(15)21(26)25-11-5-10-24(12-13-25)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13H2,1-2H3
InChIKeyOQKYSAGQUWQZSP-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.72
Rot. Bonds2

About (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone

(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone (PubChem CID 70719048) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone.

Molecular Properties

Compound Name(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
PubChem CID70719048
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(C3CCCC3)CC2)n(C)c2ccc(F)cc12
InChIInChI=1S/C21H28FN3O/c1-15-18-14-16(22)8-9-19(18)23(2)20(15)21(26)25-11-5-10-24(12-13-25)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13H2,1-2H3
InChIKeyOQKYSAGQUWQZSP-UHFFFAOYSA-N
XLogP3.72
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-1,3-dimethylindol-2-yl)-[(3S)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 97147209
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CID 126450498
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
acetic acid;[2-(2-aminoethoxy)-5-fluorophenyl]-(4-cyclohexyl-1,4-diazepan-1-yl)methanone
CID 154905887
(4-cyclopentylpiperazin-1-yl)-[5-(4-fluorophenyl)-2-methyl-1H-pyrrol-3-yl]methanone
CID 22518265
(3S)-4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
CID 99948880
(4-cyclopentylpiperazin-1-yl)-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338746
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The IUPAC name of (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone (CID 70719048) is (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone.
What is the SMILES notation for (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The canonical SMILES for (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone is Cc1c(C(=O)N2CCCN(C3CCCC3)CC2)n(C)c2ccc(F)cc12.
What is the InChIKey of (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
The InChIKey is OQKYSAGQUWQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-15-18-14-16(22)8-9-19(18)23(2)20(15)21(26)25-11-5-10-24(12-13-25)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13H2,1-2H3.
What are the key properties of (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone?
(4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone has a molecular weight of 357.47 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-1,4-diazepan-1-yl)-(5-fluoro-1,3-dimethylindol-2-yl)methanone is sourced from PubChem (CID 70719048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).