2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one

C24H19F3N4O3 — CID 11998982

IUPAC2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESO=C1Nc2ccccc2Oc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc21
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)17-6-2-1-5-15(17)23(33)31-13-11-30(12-14-31)20-10-9-16-21(32)28-18-7-3-4-8-19(18)34-22(16)29-20/h1-10H,11-14H2,(H,28,32)
InChIKeyRNZQGVVRZSIRSQ-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.42
Rot. Bonds2

About 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one

2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one (PubChem CID 11998982) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
PubChem CID11998982
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESO=C1Nc2ccccc2Oc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc21
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)17-6-2-1-5-15(17)23(33)31-13-11-30(12-14-31)20-10-9-16-21(32)28-18-7-3-4-8-19(18)34-22(16)29-20/h1-10H,11-14H2,(H,28,32)
InChIKeyRNZQGVVRZSIRSQ-UHFFFAOYSA-N
XLogP4.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 68740181
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121053728
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
[4-[5-(hydroxymethyl)-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083396
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 141143818
[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42154432
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46093497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one?
The IUPAC name of 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one (CID 11998982) is 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one is O=C1Nc2ccccc2Oc2nc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)ccc21.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one?
The InChIKey is RNZQGVVRZSIRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)17-6-2-1-5-15(17)23(33)31-13-11-30(12-14-31)20-10-9-16-21(32)28-18-7-3-4-8-19(18)34-22(16)29-20/h1-10H,11-14H2,(H,28,32).
What are the key properties of 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one?
2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one has a molecular weight of 468.44 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one is sourced from PubChem (CID 11998982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).