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

C29H25N5O3 — CID 4855035

IUPAC2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCN(C)c5nc6ccccc6nc54)cc3C2=O)c1
InChIInChI=1S/C29H25N5O3/c1-17-9-10-18(2)24(15-17)34-28(36)20-12-11-19(16-21(20)29(34)37)27(35)33-14-6-13-32(3)25-26(33)31-23-8-5-4-7-22(23)30-25/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyLNQACRVCPJNBJT-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.53
Rot. Bonds2

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

2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione (PubChem CID 4855035) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
PubChem CID4855035
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCN(C)c5nc6ccccc6nc54)cc3C2=O)c1
InChIInChI=1S/C29H25N5O3/c1-17-9-10-18(2)24(15-17)34-28(36)20-12-11-19(16-21(20)29(34)37)27(35)33-14-6-13-32(3)25-26(33)31-23-8-5-4-7-22(23)30-25/h4-5,7-12,15-16H,6,13-14H2,1-3H3
InChIKeyLNQACRVCPJNBJT-UHFFFAOYSA-N
XLogP4.53
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazo(2,1-b)benzo(lmn)(3,8)phenanthrolinecarbonitrile, 1,2,3,6-tetrahydro-2-(3-methoxypropyl)-1,3,6-trioxo-
CID 171188
2-{4-[4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 10093232
2-{4-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 25093400
2-{3-[2-methyl-4-(quinolin-2-yl)piperazin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 25093402
2-[2-(5-Methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 155545457
2-[3-(4-Methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20779958
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-quinolin-2-ylurea
CID 46909409
1-oxo-N-quinolin-2-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57392456
2-[3-[3-(1-Methylbenzimidazol-2-yl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
CID 1366061
4-[(5,6-dimethyl-1H-benzimidazol-1-yl)carbonyl]-2-phenylquinoline
CID 1371502
4-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)-1H-quinolin-2-one
CID 2106450
2-Benzyl-4-(4-methyl-piperazin-1-yl)-2,3-dihydro-pyrrolo[3,4-c]quinolin-1-one
CID 11406138

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione (CID 4855035) is 2-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCCN(C)c5nc6ccccc6nc54)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
The InChIKey is LNQACRVCPJNBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-17-9-10-18(2)24(15-17)34-28(36)20-12-11-19(16-21(20)29(34)37)27(35)33-14-6-13-32(3)25-26(33)31-23-8-5-4-7-22(23)30-25/h4-5,7-12,15-16H,6,13-14H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione?
2-(2,5-dimethylphenyl)-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 491.55 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-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 4855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).