5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H29N3O3 — CID 110816230

IUPAC5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C21H29N3O3/c1-14(2)16-6-5-15(3)17(13-16)20(26)23-9-4-10-24(12-11-23)21(27)18-7-8-19(25)22-18/h5-6,13-14,18H,4,7-12H2,1-3H3,(H,22,25)
InChIKeyVUJYUYVNEZYZOG-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.07
Rot. Bonds3

About 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110816230) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110816230
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C21H29N3O3/c1-14(2)16-6-5-15(3)17(13-16)20(26)23-9-4-10-24(12-11-23)21(27)18-7-8-19(25)22-18/h5-6,13-14,18H,4,7-12H2,1-3H3,(H,22,25)
InChIKeyVUJYUYVNEZYZOG-UHFFFAOYSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813643
4-(2-methyl-5-propan-2-ylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812678
5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816235
5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816188
6-[4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93070882
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
(4-ethylsulfonylpiperazin-1-yl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 110804708
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42908208
(5S)-5-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 129368292

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110816230) is 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1ccc(C(C)C)cc1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1.
What is the InChIKey of 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is VUJYUYVNEZYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)16-6-5-15(3)17(13-16)20(26)23-9-4-10-24(12-11-23)21(27)18-7-8-19(25)22-18/h5-6,13-14,18H,4,7-12H2,1-3H3,(H,22,25).
What are the key properties of 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 371.48 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110816230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).