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

C25H19N3O3 — CID 59604877

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H19N3O3/c29-25(24-13-18-3-1-2-4-23(18)31-24)28-9-10-30-22-8-6-16(11-19(22)14-28)17-5-7-20-21(12-17)27-15-26-20/h1-8,11-13,15H,9-10,14H2,(H,26,27)
InChIKeyCJCFSNMFGYJHEY-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.01
Rot. Bonds2

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone (PubChem CID 59604877) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
PubChem CID59604877
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
SMILESO=C(c1cc2ccccc2o1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H19N3O3/c29-25(24-13-18-3-1-2-4-23(18)31-24)28-9-10-30-22-8-6-16(11-19(22)14-28)17-5-7-20-21(12-17)27-15-26-20/h1-8,11-13,15H,9-10,14H2,(H,26,27)
InChIKeyCJCFSNMFGYJHEY-UHFFFAOYSA-N
XLogP5.01
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604614
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
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)-4-quinolin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586649
[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]-[3-fluoro-4-(2-fluoro-1-hydroxy-1-phosphanylethyl)-2-methylphenyl]methanone
CID 91593465
[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
[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]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone
CID 59604987

Frequently Asked Questions

What is the IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone (CID 59604877) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone is O=C(c1cc2ccccc2o1)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone?
The InChIKey is CJCFSNMFGYJHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-25(24-13-18-3-1-2-4-23(18)31-24)28-9-10-30-22-8-6-16(11-19(22)14-28)17-5-7-20-21(12-17)27-15-26-20/h1-8,11-13,15H,9-10,14H2,(H,26,27).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone has a molecular weight of 409.45 g/mol, XLogP of 5.01, 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-benzofuran-2-yl)methanone is sourced from PubChem (CID 59604877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).