4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C30H29N5O2 — CID 59586409

IUPAC4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(Cc2c(C)ncnc2N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)c1
InChIInChI=1S/C30H29N5O2/c1-19-26(14-21-5-4-6-25(13-21)36-3)30(32-18-31-19)35-11-12-37-29-10-8-22(15-24(29)17-35)23-7-9-27-28(16-23)34-20(2)33-27/h4-10,13,15-16,18H,11-12,14,17H2,1-3H3,(H,33,34)
InChIKeyMBKJFIQQCJKZNA-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.64
Rot. Bonds5

About 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 59586409) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID59586409
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(Cc2c(C)ncnc2N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)c1
InChIInChI=1S/C30H29N5O2/c1-19-26(14-21-5-4-6-25(13-21)36-3)30(32-18-31-19)35-11-12-37-29-10-8-22(15-24(29)17-35)23-7-9-27-28(16-23)34-20(2)33-27/h4-10,13,15-16,18H,11-12,14,17H2,1-3H3,(H,33,34)
InChIKeyMBKJFIQQCJKZNA-UHFFFAOYSA-N
XLogP5.64
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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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-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586620
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
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
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-[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
4-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzoyl chloride
CID 86647853
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
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 123440930
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
5-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3H-indazol-3-amine
CID 57389740

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 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) is 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(Cc2c(C)ncnc2N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)c1.
What is the InChIKey of 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is MBKJFIQQCJKZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-19-26(14-21-5-4-6-25(13-21)36-3)30(32-18-31-19)35-11-12-37-29-10-8-22(15-24(29)17-35)23-7-9-27-28(16-23)34-20(2)33-27/h4-10,13,15-16,18H,11-12,14,17H2,1-3H3,(H,33,34).
What are the key properties of 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 491.60 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 59586409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).