1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine

C31H34N6O2 — CID 123222380

IUPAC1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(N3CCOc4ccc(/C5=C/C(C)C/C=c6/nc[nH]c6=C5)cc4C3)nc(CN(C)C)nc2c1
InChIInChI=1S/C31H34N6O2/c1-20-5-9-26-28(33-19-32-26)15-22(13-20)21-6-10-29-23(14-21)17-37(11-12-39-29)31-25-8-7-24(38-4)16-27(25)34-30(35-31)18-36(2)3/h6-10,13-16,19-20H,5,11-12,17-18H2,1-4H3,(H,32,33)/b22-13+,26-9+,28-15?
InChIKeyFOQKAFXGMZFXMZ-ROYWLEQQSA-N
MW522.65 g/mol
LogP3.51
Rot. Bonds5

About 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine

1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine (PubChem CID 123222380) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine
PubChem CID123222380
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc2c(N3CCOc4ccc(/C5=C/C(C)C/C=c6/nc[nH]c6=C5)cc4C3)nc(CN(C)C)nc2c1
InChIInChI=1S/C31H34N6O2/c1-20-5-9-26-28(33-19-32-26)15-22(13-20)21-6-10-29-23(14-21)17-37(11-12-39-29)31-25-8-7-24(38-4)16-27(25)34-30(35-31)18-36(2)3/h6-10,13-16,19-20H,5,11-12,17-18H2,1-4H3,(H,32,33)/b22-13+,26-9+,28-15?
InChIKeyFOQKAFXGMZFXMZ-ROYWLEQQSA-N
XLogP3.51
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586650
7-(7H-cyclopenta[b]pyridin-3-yl)-4-(7-methoxy-2-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586349
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
6-[4-[5-bromo-2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586466
1-[4-[7-(1,3-benzothiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
CID 59586117
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 159002010
4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586409
methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate
CID 67819653
N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine
CID 68774577
N-[(7-chloro-4-morpholin-4-ylquinazolin-2-yl)methyl]-1-(4-methoxyphenyl)-N-methylethanamine
CID 45165861
[6-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-methylcarbamic acid
CID 66820538
4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586620

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine (CID 123222380) is 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine is COc1ccc2c(N3CCOc4ccc(/C5=C/C(C)C/C=c6/nc[nH]c6=C5)cc4C3)nc(CN(C)C)nc2c1.
What is the InChIKey of 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is FOQKAFXGMZFXMZ-ROYWLEQQSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-20-5-9-26-28(33-19-32-26)15-22(13-20)21-6-10-29-23(14-21)17-37(11-12-39-29)31-25-8-7-24(38-4)16-27(25)34-30(35-31)18-36(2)3/h6-10,13-16,19-20H,5,11-12,17-18H2,1-4H3,(H,32,33)/b22-13+,26-9+,28-15?.
What are the key properties of 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine?
1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 522.65 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(3aZ,7E)-6-methyl-5,6-dihydro-1H-cycloocta[d]imidazol-8-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 123222380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).