[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone

C24H22N2O3 — CID 91079886

IUPAC[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4occc4[nH]2)CCO3)cc1C
InChIInChI=1S/C24H22N2O3/c1-15-3-4-17(11-16(15)2)18-5-6-22-19(12-18)14-26(8-10-29-22)24(27)21-13-23-20(25-21)7-9-28-23/h3-7,9,11-13,25H,8,10,14H2,1-2H3
InChIKeyIZUXOVASNDXMQM-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.08
Rot. Bonds2

About [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone

[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone (PubChem CID 91079886) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
PubChem CID91079886
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4occc4[nH]2)CCO3)cc1C
InChIInChI=1S/C24H22N2O3/c1-15-3-4-17(11-16(15)2)18-5-6-22-19(12-18)14-26(8-10-29-22)24(27)21-13-23-20(25-21)7-9-28-23/h3-7,9,11-13,25H,8,10,14H2,1-2H3
InChIKeyIZUXOVASNDXMQM-UHFFFAOYSA-N
XLogP5.08
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone with MolForge

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Related Compounds

(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 59604308
(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604820
[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91189823
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone (CID 91079886) is [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone is Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2cc4occc4[nH]2)CCO3)cc1C.
What is the InChIKey of [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is IZUXOVASNDXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-3-4-17(11-16(15)2)18-5-6-22-19(12-18)14-26(8-10-29-22)24(27)21-13-23-20(25-21)7-9-28-23/h3-7,9,11-13,25H,8,10,14H2,1-2H3.
What are the key properties of [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 386.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 91079886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).