benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate

C27H24F3N3O3 — CID 42688377

IUPACbenzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C27H24F3N3O3/c28-27(29,30)20-11-12-22-24(17-20)36-23-10-5-4-9-21(23)25(31-22)32-13-6-14-33(16-15-32)26(34)35-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2
InChIKeyWISLBJYXPBTABS-UHFFFAOYSA-N
MW495.50 g/mol
LogP6.23
Rot. Bonds2

About benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate

benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate (PubChem CID 42688377) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
PubChem CID42688377
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Namebenzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C27H24F3N3O3/c28-27(29,30)20-11-12-22-24(17-20)36-23-10-5-4-9-21(23)25(31-22)32-13-6-14-33(16-15-32)26(34)35-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2
InChIKeyWISLBJYXPBTABS-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
CID 42688192
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
2-(4-fluorophenyl)-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 42688742
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 93006373

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate (CID 42688377) is benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1.
What is the InChIKey of benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is WISLBJYXPBTABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c28-27(29,30)20-11-12-22-24(17-20)36-23-10-5-4-9-21(23)25(31-22)32-13-6-14-33(16-15-32)26(34)35-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2.
What are the key properties of benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate?
benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 42688377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).