[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H28FN5O2 — CID 67518036

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCN(c5ccccc5F)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C28H28FN5O2/c1-19-30-24-8-6-21(17-25(24)31-19)20-7-9-27-22(16-20)18-34(14-15-36-27)28(35)33-12-10-32(11-13-33)26-5-3-2-4-23(26)29/h2-9,16-17H,10-15,18H2,1H3,(H,30,31)
InChIKeyOCNKNKYBKYWIMP-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.81
Rot. Bonds2

About [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 67518036) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID67518036
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCN(c5ccccc5F)CC3)CCO4)cc2[nH]1
InChIInChI=1S/C28H28FN5O2/c1-19-30-24-8-6-21(17-25(24)31-19)20-7-9-27-22(16-20)18-34(14-15-36-27)28(35)33-12-10-32(11-13-33)26-5-3-2-4-23(26)29/h2-9,16-17H,10-15,18H2,1H3,(H,30,31)
InChIKeyOCNKNKYBKYWIMP-UHFFFAOYSA-N
XLogP4.81
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67891979
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 67515465
[2-(3,5-difluorophenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67518347
[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67514630
1-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidine-2-carboxylic acid
CID 123779971
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylindol-2-yl)methanone
CID 59604250
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [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) is [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)N3CCN(c5ccccc5F)CC3)CCO4)cc2[nH]1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is OCNKNKYBKYWIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-19-30-24-8-6-21(17-25(24)31-19)20-7-9-27-22(16-20)18-34(14-15-36-27)28(35)33-12-10-32(11-13-33)26-5-3-2-4-23(26)29/h2-9,16-17H,10-15,18H2,1H3,(H,30,31).
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 485.56 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 67518036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).