N-[[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-yl]methyl]-2-methoxyethanamine

C31H38N6O2 — CID 68775907

IUPACN-[[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-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc2c(c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C31H38N6O2/c1-20-33-26-7-5-22(16-27(26)34-20)21-6-8-28-23(15-21)19-37(12-14-39-28)30-24-17-31(2,3)10-9-25(24)35-29(36-30)18-32-11-13-38-4/h5-8,15-16,32H,9-14,17-19H2,1-4H3,(H,33,34)
InChIKeyAWRZUBQJDKSJNZ-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.98
Rot. Bonds7

About N-[[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-yl]methyl]-2-methoxyethanamine

N-[[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-yl]methyl]-2-methoxyethanamine (PubChem CID 68775907) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[[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-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[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-yl]methyl]-2-methoxyethanamine
PubChem CID68775907
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC NameN-[[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-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc2c(c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C31H38N6O2/c1-20-33-26-7-5-22(16-27(26)34-20)21-6-8-28-23(15-21)19-37(12-14-39-28)30-24-17-31(2,3)10-9-25(24)35-29(36-30)18-32-11-13-38-4/h5-8,15-16,32H,9-14,17-19H2,1-4H3,(H,33,34)
InChIKeyAWRZUBQJDKSJNZ-UHFFFAOYSA-N
XLogP4.98
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[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-yl]methyl]-2-methoxyethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[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-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[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-yl]methyl]-2-methoxyethanamine (CID 68775907) is N-[[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-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[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-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[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-yl]methyl]-2-methoxyethanamine is COCCNCc1nc2c(c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of N-[[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-yl]methyl]-2-methoxyethanamine?
The InChIKey is AWRZUBQJDKSJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-20-33-26-7-5-22(16-27(26)34-20)21-6-8-28-23(15-21)19-37(12-14-39-28)30-24-17-31(2,3)10-9-25(24)35-29(36-30)18-32-11-13-38-4/h5-8,15-16,32H,9-14,17-19H2,1-4H3,(H,33,34).
What are the key properties of N-[[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-yl]methyl]-2-methoxyethanamine?
N-[[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-yl]methyl]-2-methoxyethanamine has a molecular weight of 526.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 68775907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).