4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C33H29N5O3 — CID 59586620

IUPAC4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1c(OCc2ccccc2)ccc2c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)ncnc12
InChIInChI=1S/C33H29N5O3/c1-21-36-27-11-8-24(17-28(27)37-21)23-9-12-29-25(16-23)18-38(14-15-40-29)33-26-10-13-30(32(39-2)31(26)34-20-35-33)41-19-22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,36,37)
InChIKeyOURMIMINWSULHU-UHFFFAOYSA-N
MW543.63 g/mol
LogP6.47
Rot. Bonds6

About 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586620) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586620
Molecular FormulaC33H29N5O3
Molecular Weight543.63 g/mol
Exact Mass543.23
IUPAC Name4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1c(OCc2ccccc2)ccc2c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)ncnc12
InChIInChI=1S/C33H29N5O3/c1-21-36-27-11-8-24(17-28(27)37-21)23-9-12-29-25(16-23)18-38(14-15-40-29)33-26-10-13-30(32(39-2)31(26)34-20-35-33)41-19-22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,36,37)
InChIKeyOURMIMINWSULHU-UHFFFAOYSA-N
XLogP6.47
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
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
4-(6-bromo-7-chloroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586378
7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 123389979
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,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
CID 66820240
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-[[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]-N-phenylacetamide
CID 67652865
benzyl-[6-[4-(6-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 68774933
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 123440930
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 59586620) is 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1c(OCc2ccccc2)ccc2c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)ncnc12.
What is the InChIKey of 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is OURMIMINWSULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3/c1-21-36-27-11-8-24(17-28(27)37-21)23-9-12-29-25(16-23)18-38(14-15-40-29)33-26-10-13-30(32(39-2)31(26)34-20-35-33)41-19-22-6-4-3-5-7-22/h3-13,16-17,20H,14-15,18-19H2,1-2H3,(H,36,37).
What are the key properties of 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 543.63 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).