N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide

C25H29F3N4O3 — CID 42689336

IUPACN-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)NC(C)(C)C)C(C)C1
InChIInChI=1S/C25H29F3N4O3/c1-15-14-31(10-11-32(15)23(33)30-24(2,3)4)22-18-8-7-17(34-5)13-21(18)35-20-9-6-16(25(26,27)28)12-19(20)29-22/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,30,33)
InChIKeyKJZVGDOCBKQSFS-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.41
Rot. Bonds1

About N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide

N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 42689336) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide
PubChem CID42689336
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)NC(C)(C)C)C(C)C1
InChIInChI=1S/C25H29F3N4O3/c1-15-14-31(10-11-32(15)23(33)30-24(2,3)4)22-18-8-7-17(34-5)13-21(18)35-20-9-6-16(25(26,27)28)12-19(20)29-22/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,30,33)
InChIKeyKJZVGDOCBKQSFS-UHFFFAOYSA-N
XLogP5.41
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
(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
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
CID 42689035
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467
2-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42689828
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42688462
N-tert-butyl-2-methyl-4-(2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689220

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide (CID 42689336) is N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide is COc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)NC(C)(C)C)C(C)C1.
What is the InChIKey of N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is KJZVGDOCBKQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15-14-31(10-11-32(15)23(33)30-24(2,3)4)22-18-8-7-17(34-5)13-21(18)35-20-9-6-16(25(26,27)28)12-19(20)29-22/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,30,33).
What are the key properties of N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide?
N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 5.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42689336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).