(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C19H25N3O4 — CID 137342720

IUPAC(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C19H25N3O4/c1-2-26-15-6-4-14(5-7-15)18(24)21-10-3-11-22(13-12-21)19(25)16-8-9-17(23)20-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyCPJAHRASPHVBQV-MRXNPFEDSA-N
MW359.43 g/mol
LogP1.04
Rot. Bonds4

About (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 137342720) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID137342720
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C19H25N3O4/c1-2-26-15-6-4-14(5-7-15)18(24)21-10-3-11-22(13-12-21)19(25)16-8-9-17(23)20-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyCPJAHRASPHVBQV-MRXNPFEDSA-N
XLogP1.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816188
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 137342720) is (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CCOc1ccc(C(=O)N2CCCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc1.
What is the InChIKey of (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CPJAHRASPHVBQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-2-26-15-6-4-14(5-7-15)18(24)21-10-3-11-22(13-12-21)19(25)16-8-9-17(23)20-16/h4-7,16H,2-3,8-13H2,1H3,(H,20,23)/t16-/m1/s1.
What are the key properties of (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 137342720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).