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

C24H19Cl2N3O2 — CID 68772494

IUPAC(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CCO4)cc2[nH]1
InChIInChI=1S/C24H19Cl2N3O2/c1-14-27-21-6-3-16(12-22(21)28-14)15-4-7-23-18(10-15)13-29(8-9-31-23)24(30)17-2-5-19(25)20(26)11-17/h2-7,10-12H,8-9,13H2,1H3,(H,27,28)
InChIKeyWTXRUADXYKYMFC-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.88
Rot. Bonds2

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

(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 68772494) has the molecular formula C24H19Cl2N3O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID68772494
Molecular FormulaC24H19Cl2N3O2
Molecular Weight452.34 g/mol
Exact Mass451.09
IUPAC Name(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CCO4)cc2[nH]1
InChIInChI=1S/C24H19Cl2N3O2/c1-14-27-21-6-3-16(12-22(21)28-14)15-4-7-23-18(10-15)13-29(8-9-31-23)24(30)17-2-5-19(25)20(26)11-17/h2-7,10-12H,8-9,13H2,1H3,(H,27,28)
InChIKeyWTXRUADXYKYMFC-UHFFFAOYSA-N
XLogP5.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-ethoxyphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68773813
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
(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-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604993
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
CID 59604461
[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-(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
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 68772494) is (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(Cl)c(Cl)c3)CCO4)cc2[nH]1.
What is the InChIKey of (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WTXRUADXYKYMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2/c1-14-27-21-6-3-16(12-22(21)28-14)15-4-7-23-18(10-15)13-29(8-9-31-23)24(30)17-2-5-19(25)20(26)11-17/h2-7,10-12H,8-9,13H2,1H3,(H,27,28).
What are the key properties of (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 452.34 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 68772494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).