6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine

C30H24N6O — CID 59586312

IUPAC6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3ccc4c(c3)CN(c3nc(-c5ccccc5)nc5ccccc35)CCO4)cc2[nH]1
InChIInChI=1S/C30H24N6O/c31-30-33-25-12-10-21(17-26(25)34-30)20-11-13-27-22(16-20)18-36(14-15-37-27)29-23-8-4-5-9-24(23)32-28(35-29)19-6-2-1-3-7-19/h1-13,16-17H,14-15,18H2,(H3,31,33,34)
InChIKeyOQVZDOLENJWQLL-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.82
Rot. Bonds3

About 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine

6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine (PubChem CID 59586312) has the molecular formula C30H24N6O and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine
PubChem CID59586312
Molecular FormulaC30H24N6O
Molecular Weight484.56 g/mol
Exact Mass484.20
IUPAC Name6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine
SMILESNc1nc2ccc(-c3ccc4c(c3)CN(c3nc(-c5ccccc5)nc5ccccc35)CCO4)cc2[nH]1
InChIInChI=1S/C30H24N6O/c31-30-33-25-12-10-21(17-26(25)34-30)20-11-13-27-22(16-20)18-36(14-15-37-27)29-23-8-4-5-9-24(23)32-28(35-29)19-6-2-1-3-7-19/h1-13,16-17H,14-15,18H2,(H3,31,33,34)
InChIKeyOQVZDOLENJWQLL-UHFFFAOYSA-N
XLogP5.82
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine (CID 59586312) is 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine is Nc1nc2ccc(-c3ccc4c(c3)CN(c3nc(-c5ccccc5)nc5ccccc35)CCO4)cc2[nH]1.
What is the InChIKey of 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?
The InChIKey is OQVZDOLENJWQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O/c31-30-33-25-12-10-21(17-26(25)34-30)20-11-13-27-22(16-20)18-36(14-15-37-27)29-23-8-4-5-9-24(23)32-28(35-29)19-6-2-1-3-7-19/h1-13,16-17H,14-15,18H2,(H3,31,33,34).
What are the key properties of 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?
6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine has a molecular weight of 484.56 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 59586312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).