(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one

C24H25N5O2 — CID 27674306

IUPAC(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one
SMILESCN1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2nc3ccccc3nc21
InChIInChI=1S/C24H25N5O2/c1-27-12-7-13-29(23-22(27)25-19-10-5-6-11-20(19)26-23)24(31)18-14-21(30)28(16-18)15-17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1
InChIKeyFJDYVWYQKGVTBH-SFHVURJKSA-N
MW415.50 g/mol
LogP2.85
Rot. Bonds3

About (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one

(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one (PubChem CID 27674306) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one
PubChem CID27674306
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one
SMILESCN1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2nc3ccccc3nc21
InChIInChI=1S/C24H25N5O2/c1-27-12-7-13-29(23-22(27)25-19-10-5-6-11-20(19)26-23)24(31)18-14-21(30)28(16-18)15-17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1
InChIKeyFJDYVWYQKGVTBH-SFHVURJKSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-4-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxaline-4-carbonyl)pyrrolidin-2-one
CID 24628036
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-5-oxo-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)pyrrolidine-3-carboxamide
CID 154759959
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
1-benzyl-4-(2-phenylimino-1,3-thiazinane-3-carbonyl)pyrrolidin-2-one
CID 42906262
(4S)-4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 8849590
1-[3-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18089869
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one (CID 27674306) is (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one is CN1CCCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c2nc3ccccc3nc21.
What is the InChIKey of (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one?
The InChIKey is FJDYVWYQKGVTBH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-27-12-7-13-29(23-22(27)25-19-10-5-6-11-20(19)26-23)24(31)18-14-21(30)28(16-18)15-17-8-3-2-4-9-17/h2-6,8-11,18H,7,12-16H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one?
(4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one has a molecular weight of 415.50 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 27674306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).