2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione

C25H25N5O3 — CID 27674268

IUPAC2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2C1=O
InChIInChI=1S/C25H25N5O3/c1-3-4-13-30-24(32)17-11-10-16(15-18(17)25(30)33)23(31)29-14-7-12-28(2)21-22(29)27-20-9-6-5-8-19(20)26-21/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3
InChIKeyAREKNHKLPSPGNS-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.51
Rot. Bonds4

About 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione

2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione (PubChem CID 27674268) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
PubChem CID27674268
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2C1=O
InChIInChI=1S/C25H25N5O3/c1-3-4-13-30-24(32)17-11-10-16(15-18(17)25(30)33)23(31)29-14-7-12-28(2)21-22(29)27-20-9-6-5-8-19(20)26-21/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3
InChIKeyAREKNHKLPSPGNS-UHFFFAOYSA-N
XLogP3.51
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione with MolForge

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Related Compounds

(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 9192932
2-butyl-5-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)isoindole-1,3-dione
CID 112762075
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
(4-ethylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16623333
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione (CID 27674268) is 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2C1=O.
What is the InChIKey of 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
The InChIKey is AREKNHKLPSPGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-4-13-30-24(32)17-11-10-16(15-18(17)25(30)33)23(31)29-14-7-12-28(2)21-22(29)27-20-9-6-5-8-19(20)26-21/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3.
What are the key properties of 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione has a molecular weight of 443.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 27674268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).