(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

C21H30FN3O — CID 171146739

IUPAC(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCN1CCC(C)(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O/c1-21(10-14-23(2)17-21)20(26)25-13-4-12-24(15-16-25)11-3-5-18-6-8-19(22)9-7-18/h3,5-9H,4,10-17H2,1-2H3
InChIKeyYWAFMHMPLKBSIG-UHFFFAOYSA-N
MW359.49 g/mol
LogP2.71
Rot. Bonds4

About (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (PubChem CID 171146739) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
PubChem CID171146739
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCN1CCC(C)(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O/c1-21(10-14-23(2)17-21)20(26)25-13-4-12-24(15-16-25)11-3-5-18-6-8-19(22)9-7-18/h3,5-9H,4,10-17H2,1-2H3
InChIKeyYWAFMHMPLKBSIG-UHFFFAOYSA-N
XLogP2.71
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 138809918
[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138807579
(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 171146734
(2-methylpyrrolidin-2-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 156608349
[(2R)-2-methylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone;dihydrochloride
CID 154900837
[4-[(dimethylamino)methyl]-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methanol
CID 77079576
1-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepane
CID 91941402
8-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72895701
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 91940226
ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 42343526
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (CID 171146739) is (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is CN1CCC(C)(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)C1.
What is the InChIKey of (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YWAFMHMPLKBSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O/c1-21(10-14-23(2)17-21)20(26)25-13-4-12-24(15-16-25)11-3-5-18-6-8-19(22)9-7-18/h3,5-9H,4,10-17H2,1-2H3.
What are the key properties of (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 359.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171146739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).