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

C27H23N5O — CID 123389979

IUPAC7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncc(-c5ccccc5)cn3)CCO4)cc2[nH]1
InChIInChI=1S/C27H23N5O/c1-18-30-24-9-7-21(14-25(24)31-18)20-8-10-26-22(13-20)17-32(11-12-33-26)27-28-15-23(16-29-27)19-5-3-2-4-6-19/h2-10,13-16H,11-12,17H2,1H3,(H,30,31)
InChIKeyLAUPRDQCRYCHAS-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.39
Rot. Bonds3

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

7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 123389979) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID123389979
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3ncc(-c5ccccc5)cn3)CCO4)cc2[nH]1
InChIInChI=1S/C27H23N5O/c1-18-30-24-9-7-21(14-25(24)31-18)20-8-10-26-22(13-20)17-32(11-12-33-26)27-28-15-23(16-29-27)19-5-3-2-4-6-19/h2-10,13-16H,11-12,17H2,1H3,(H,30,31)
InChIKeyLAUPRDQCRYCHAS-UHFFFAOYSA-N
XLogP5.39
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
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-(8-methoxy-7-phenylmethoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586620
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
4-(6-bromo-7-chloroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586378
[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67518036
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
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidine-2-carboxylic acid
CID 123779971
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 123389979) is 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3ncc(-c5ccccc5)cn3)CCO4)cc2[nH]1.
What is the InChIKey of 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LAUPRDQCRYCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c1-18-30-24-9-7-21(14-25(24)31-18)20-8-10-26-22(13-20)17-32(11-12-33-26)27-28-15-23(16-29-27)19-5-3-2-4-6-19/h2-10,13-16H,11-12,17H2,1H3,(H,30,31).
What are the key properties of 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 433.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 123389979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).