2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C17H15ClF3N3O3 — CID 56718601

IUPAC2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESNCC(=O)N1CCOc2c(O)cc(-c3ncc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C17H15ClF3N3O3/c18-12-5-11(17(19,20)21)7-23-15(12)9-3-10-8-24(14(26)6-22)1-2-27-16(10)13(25)4-9/h3-5,7,25H,1-2,6,8,22H2
InChIKeyCZKRPRWZWDQDCT-UHFFFAOYSA-N
MW401.77 g/mol
LogP2.81
Rot. Bonds2

About 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 56718601) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID56718601
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESNCC(=O)N1CCOc2c(O)cc(-c3ncc(C(F)(F)F)cc3Cl)cc2C1
InChIInChI=1S/C17H15ClF3N3O3/c18-12-5-11(17(19,20)21)7-23-15(12)9-3-10-8-24(14(26)6-22)1-2-27-16(10)13(25)4-9/h3-5,7,25H,1-2,6,8,22H2
InChIKeyCZKRPRWZWDQDCT-UHFFFAOYSA-N
XLogP2.81
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-thiophen-3-ylethanone
CID 45223016
1-[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
CID 56704114
[3-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]urea
CID 56702317
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-oxazol-5-yl)methanone
CID 56741448
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 56754632
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 56747823
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 56702888
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(tetrazol-2-yl)ethanone
CID 56752914
[7-(5-chloro-2-pyridinyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 56742522
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 56718601) is 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is NCC(=O)N1CCOc2c(O)cc(-c3ncc(C(F)(F)F)cc3Cl)cc2C1.
What is the InChIKey of 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is CZKRPRWZWDQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c18-12-5-11(17(19,20)21)7-23-15(12)9-3-10-8-24(14(26)6-22)1-2-27-16(10)13(25)4-9/h3-5,7,25H,1-2,6,8,22H2.
What are the key properties of 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 401.77 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 56718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).