[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C27H24F3N3O3 — CID 42688926

IUPAC[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C27H24F3N3O3/c1-35-23-13-6-9-19-24(23)36-22-12-5-4-11-21(22)31-25(19)32-14-7-15-33(17-16-32)26(34)18-8-2-3-10-20(18)27(28,29)30/h2-6,8-13H,7,14-17H2,1H3
InChIKeyFLZXWIJCGAFAPG-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.75
Rot. Bonds2

About [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42688926) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID42688926
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1cccc2c1Oc1ccccc1N=C2N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C27H24F3N3O3/c1-35-23-13-6-9-19-24(23)36-22-12-5-4-11-21(22)31-25(19)32-14-7-15-33(17-16-32)26(34)18-8-2-3-10-20(18)27(28,29)30/h2-6,8-13H,7,14-17H2,1H3
InChIKeyFLZXWIJCGAFAPG-UHFFFAOYSA-N
XLogP5.75
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxyphenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688915
(4-fluorophenyl)-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688840
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 42688928
10-methoxy-6-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]benzo[b][1,4]benzoxazepine
CID 42689884
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547579
(2,6-difluorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688650
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319

Frequently Asked Questions

What is the IUPAC name of [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42688926) is [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1cccc2c1Oc1ccccc1N=C2N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is FLZXWIJCGAFAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-35-23-13-6-9-19-24(23)36-22-12-5-4-11-21(22)31-25(19)32-14-7-15-33(17-16-32)26(34)18-8-2-3-10-20(18)27(28,29)30/h2-6,8-13H,7,14-17H2,1H3.
What are the key properties of [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 495.50 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42688926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).