(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

C21H30FN3O — CID 46887647

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESO=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C21H30FN3O/c22-18-6-1-5-17(15-18)16-21(9-3-10-23-21)20(26)25-12-4-11-24(13-14-25)19-7-2-8-19/h1,5-6,15,19,23H,2-4,7-14,16H2/t21-/m0/s1
InChIKeySSJOVOMSMARZBB-NRFANRHFSA-N
MW359.49 g/mol
LogP2.58
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (PubChem CID 46887647) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
PubChem CID46887647
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
SMILESO=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2cccc(F)c2)CCCN1
InChIInChI=1S/C21H30FN3O/c22-18-6-1-5-17(15-18)16-21(9-3-10-23-21)20(26)25-12-4-11-24(13-14-25)19-7-2-8-19/h1,5-6,15,19,23H,2-4,7-14,16H2/t21-/m0/s1
InChIKeySSJOVOMSMARZBB-NRFANRHFSA-N
XLogP2.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 68999698
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[1-(3-fluorophenyl)cyclobutyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 71938226
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
CID 166720996
(3R,4S)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691120
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 139007230
(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-fluoroethyl)-4-(3-fluorophenoxy)pyrrolidin-2-yl]methanone
CID 75057442
(1-aminocyclopentyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 119296753
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone (CID 46887647) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is O=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2cccc(F)c2)CCCN1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
The InChIKey is SSJOVOMSMARZBB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30FN3O/c22-18-6-1-5-17(15-18)16-21(9-3-10-23-21)20(26)25-12-4-11-24(13-14-25)19-7-2-8-19/h1,5-6,15,19,23H,2-4,7-14,16H2/t21-/m0/s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone has a molecular weight of 359.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 46887647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).