[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C18H23Cl2N3O2 — CID 78859316

IUPAC[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O2/c1-21-7-3-8-22(11-10-21)18(25)16-4-2-9-23(16)17(24)14-12-13(19)5-6-15(14)20/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyFNWDQQCESXJVOR-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.76
Rot. Bonds2

About [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78859316) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78859316
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H23Cl2N3O2/c1-21-7-3-8-22(11-10-21)18(25)16-4-2-9-23(16)17(24)14-12-13(19)5-6-15(14)20/h5-6,12,16H,2-4,7-11H2,1H3
InChIKeyFNWDQQCESXJVOR-UHFFFAOYSA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 94161022
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95270564
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 60530288
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538641
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119415519
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 155965108
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
(1-benzoylpyrrolidin-2-yl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 112821649
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 94103130

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78859316) is [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FNWDQQCESXJVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-21-7-3-8-22(11-10-21)18(25)16-4-2-9-23(16)17(24)14-12-13(19)5-6-15(14)20/h5-6,12,16H,2-4,7-11H2,1H3.
What are the key properties of [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 384.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78859316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).