[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone

C26H22N4O2 — CID 59604614

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc2ccccc21
InChIInChI=1S/C26H22N4O2/c1-29-23-5-3-2-4-19(23)14-24(29)26(31)30-10-11-32-25-9-7-17(12-20(25)15-30)18-6-8-21-22(13-18)28-16-27-21/h2-9,12-14,16H,10-11,15H2,1H3,(H,27,28)
InChIKeyOKKUJFJOQZCATL-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.76
Rot. Bonds2

About [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone (PubChem CID 59604614) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
PubChem CID59604614
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc2ccccc21
InChIInChI=1S/C26H22N4O2/c1-29-23-5-3-2-4-19(23)14-24(29)26(31)30-10-11-32-25-9-7-17(12-20(25)15-30)18-6-8-21-22(13-18)28-16-27-21/h2-9,12-14,16H,10-11,15H2,1H3,(H,27,28)
InChIKeyOKKUJFJOQZCATL-UHFFFAOYSA-N
XLogP4.76
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
CID 59604877
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
CID 59604250
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108
[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605111
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
CID 173109891
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(2-fluoro-1-hydroxy-1-phosphanylethyl)-2-methylphenyl]methanone
CID 91593465
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
CID 46941160

Frequently Asked Questions

What is the IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone (CID 59604614) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone is Cn1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc2ccccc21.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is OKKUJFJOQZCATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-29-23-5-3-2-4-19(23)14-24(29)26(31)30-10-11-32-25-9-7-17(12-20(25)15-30)18-6-8-21-22(13-18)28-16-27-21/h2-9,12-14,16H,10-11,15H2,1H3,(H,27,28).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 422.49 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 59604614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).