5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C20H27N3O4 — CID 110816235

IUPAC5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOc1cc(C)cc(C)c1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C20H27N3O4/c1-13-11-14(2)18(16(12-13)27-3)20(26)23-8-4-7-22(9-10-23)19(25)15-5-6-17(24)21-15/h11-12,15H,4-10H2,1-3H3,(H,21,24)
InChIKeyNLSXBWFLGOUFSR-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.27
Rot. Bonds3

About 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110816235) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110816235
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOc1cc(C)cc(C)c1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1
InChIInChI=1S/C20H27N3O4/c1-13-11-14(2)18(16(12-13)27-3)20(26)23-8-4-7-22(9-10-23)19(25)15-5-6-17(24)21-15/h11-12,15H,4-10H2,1-3H3,(H,21,24)
InChIKeyNLSXBWFLGOUFSR-UHFFFAOYSA-N
XLogP1.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-4,6-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 110764973
5-[4-(2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816230
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
ethyl 1-(2-methoxy-4,6-dimethylbenzoyl)piperidine-4-carboxylate
CID 110764961
5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816188
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808728
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
phenyl 4-(2-methoxy-4,6-dimethylbenzoyl)piperazine-1-carboxylate
CID 110803586

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110816235) is 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is COc1cc(C)cc(C)c1C(=O)N1CCCN(C(=O)C2CCC(=O)N2)CC1.
What is the InChIKey of 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NLSXBWFLGOUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-11-14(2)18(16(12-13)27-3)20(26)23-8-4-7-22(9-10-23)19(25)15-5-6-17(24)21-15/h11-12,15H,4-10H2,1-3H3,(H,21,24).
What are the key properties of 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 373.45 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxy-4,6-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110816235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).