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

C27H24N4O2 — CID 59604710

IUPAC[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C)CCO4)cc2[nH]1
InChIInChI=1S/C27H24N4O2/c1-17-28-22-9-7-19(14-23(22)29-17)18-8-10-26-21(13-18)16-31(11-12-33-26)27(32)25-15-20-5-3-4-6-24(20)30(25)2/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,29)
InChIKeyXZEBJFZGEVVSOZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.06
Rot. Bonds2

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

[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone (PubChem CID 59604710) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
PubChem CID59604710
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C)CCO4)cc2[nH]1
InChIInChI=1S/C27H24N4O2/c1-17-28-22-9-7-19(14-23(22)29-17)18-8-10-26-21(13-18)16-31(11-12-33-26)27(32)25-15-20-5-3-4-6-24(20)30(25)2/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,29)
InChIKeyXZEBJFZGEVVSOZ-UHFFFAOYSA-N
XLogP5.06
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone (CID 59604710) is [7-(2-methyl-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-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5ccccc5n3C)CCO4)cc2[nH]1.
What is the InChIKey of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is XZEBJFZGEVVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-17-28-22-9-7-19(14-23(22)29-17)18-8-10-26-21(13-18)16-31(11-12-33-26)27(32)25-15-20-5-3-4-6-24(20)30(25)2/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,29).
What are the key properties of [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone?
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 436.52 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 59604710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).