N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

C27H25F3N4O2 — CID 42689195

IUPACN-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-12-24-22(17-20)32-25(21-9-4-5-10-23(21)36-24)33-13-6-14-34(16-15-33)26(35)31-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,31,35)
InChIKeyUJGHOKOTIPMLKG-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.81
Rot. Bonds2

About N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide

N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (PubChem CID 42689195) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
PubChem CID42689195
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-12-24-22(17-20)32-25(21-9-4-5-10-23(21)36-24)33-13-6-14-34(16-15-33)26(35)31-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,31,35)
InChIKeyUJGHOKOTIPMLKG-UHFFFAOYSA-N
XLogP5.81
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
CID 42688377
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
CID 42688192
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide (CID 42689195) is N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is O=C(NCc1ccccc1)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CC1.
What is the InChIKey of N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is UJGHOKOTIPMLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-27(29,30)20-11-12-24-22(17-20)32-25(21-9-4-5-10-23(21)36-24)33-13-6-14-34(16-15-33)26(35)31-18-19-7-2-1-3-8-19/h1-5,7-12,17H,6,13-16,18H2,(H,31,35).
What are the key properties of N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide?
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42689195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).