N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

C26H22F4N4O3 — CID 42689446

IUPACN-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(F)cc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C26H22F4N4O3/c1-36-19-7-9-22-20(15-19)24(32-21-14-16(26(28,29)30)2-8-23(21)37-22)33-10-12-34(13-11-33)25(35)31-18-5-3-17(27)4-6-18/h2-9,14-15H,10-13H2,1H3,(H,31,35)
InChIKeyAYHWYZYUHVTQTA-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.89
Rot. Bonds2

About N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 42689446) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
PubChem CID42689446
Molecular FormulaC26H22F4N4O3
Molecular Weight514.48 g/mol
Exact Mass514.16
IUPAC NameN-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(F)cc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C26H22F4N4O3/c1-36-19-7-9-22-20(15-19)24(32-21-14-16(26(28,29)30)2-8-23(21)37-22)33-10-12-34(13-11-33)25(35)31-18-5-3-17(27)4-6-18/h2-9,14-15H,10-13H2,1H3,(H,31,35)
InChIKeyAYHWYZYUHVTQTA-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
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-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 98433768
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
N-(3-fluorophenyl)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepane-1-carboxamide
CID 42875966
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 42689446) is N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is COc1ccc2c(c1)C(N1CCN(C(=O)Nc3ccc(F)cc3)CC1)=Nc1cc(C(F)(F)F)ccc1O2.
What is the InChIKey of N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The InChIKey is AYHWYZYUHVTQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-36-19-7-9-22-20(15-19)24(32-21-14-16(26(28,29)30)2-8-23(21)37-22)33-10-12-34(13-11-33)25(35)31-18-5-3-17(27)4-6-18/h2-9,14-15H,10-13H2,1H3,(H,31,35).
What are the key properties of N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42689446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).