6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine

C27H30N6O — CID 67607786

IUPAC6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C27H30N6O/c1-16-29-22-6-4-18(13-23(22)30-16)17-5-7-24-19(12-17)15-33(10-11-34-24)25-20-14-27(2,3)9-8-21(20)31-26(28)32-25/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,29,30)(H2,28,31,32)
InChIKeyCQCDGKFOFFJELZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.82
Rot. Bonds2

About 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine

6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine (PubChem CID 67607786) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine.

Molecular Properties

Compound Name6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine
PubChem CID67607786
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
InChIInChI=1S/C27H30N6O/c1-16-29-22-6-4-18(13-23(22)30-16)17-5-7-24-19(12-17)15-33(10-11-34-24)25-20-14-27(2,3)9-8-21(20)31-26(28)32-25/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,29,30)(H2,28,31,32)
InChIKeyCQCDGKFOFFJELZ-UHFFFAOYSA-N
XLogP4.82
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine?
The IUPAC name of 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine (CID 67607786) is 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine.
What is the SMILES notation for 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine?
The canonical SMILES for 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.
What is the InChIKey of 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine?
The InChIKey is CQCDGKFOFFJELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-16-29-22-6-4-18(13-23(22)30-16)17-5-7-24-19(12-17)15-33(10-11-34-24)25-20-14-27(2,3)9-8-21(20)31-26(28)32-25/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,29,30)(H2,28,31,32).
What are the key properties of 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine?
6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine has a molecular weight of 454.58 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine is sourced from PubChem (CID 67607786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).