(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H20Cl2N4O2 — CID 59604820

IUPAC(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5c(Cl)cc(Cl)cc5[nH]3)CCO4)cc2[nH]1
InChIInChI=1S/C26H20Cl2N4O2/c1-14-29-21-4-2-16(9-23(21)30-14)15-3-5-25-17(8-15)13-32(6-7-34-25)26(33)24-12-19-20(28)10-18(27)11-22(19)31-24/h2-5,8-12,31H,6-7,13H2,1H3,(H,29,30)
InChIKeyDPVGVOAISLPFBR-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.36
Rot. Bonds2

About (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604820) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604820
Molecular FormulaC26H20Cl2N4O2
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Name(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5c(Cl)cc(Cl)cc5[nH]3)CCO4)cc2[nH]1
InChIInChI=1S/C26H20Cl2N4O2/c1-14-29-21-4-2-16(9-23(21)30-14)15-3-5-25-17(8-15)13-32(6-7-34-25)26(33)24-12-19-20(28)10-18(27)11-22(19)31-24/h2-5,8-12,31H,6-7,13H2,1H3,(H,29,30)
InChIKeyDPVGVOAISLPFBR-UHFFFAOYSA-N
XLogP6.36
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (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) is (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3cc5c(Cl)cc(Cl)cc5[nH]3)CCO4)cc2[nH]1.
What is the InChIKey of (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is DPVGVOAISLPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c1-14-29-21-4-2-16(9-23(21)30-14)15-3-5-25-17(8-15)13-32(6-7-34-25)26(33)24-12-19-20(28)10-18(27)11-22(19)31-24/h2-5,8-12,31H,6-7,13H2,1H3,(H,29,30).
What are the key properties of (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 491.38 g/mol, XLogP of 6.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1H-indol-2-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).