7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C17H12ClF3N2O2 — CID 66923378

IUPAC7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC=C(c1cccnc1)C1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H12ClF3N2O2/c1-10(11-3-2-6-22-8-11)16(17(19,20)21)13-7-12(18)4-5-14(13)23-15(24)9-25-16/h2-8H,1,9H2,(H,23,24)
InChIKeySUPPVIKFKHAOCY-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.17
Rot. Bonds2

About 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 66923378) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID66923378
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC=C(c1cccnc1)C1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H12ClF3N2O2/c1-10(11-3-2-6-22-8-11)16(17(19,20)21)13-7-12(18)4-5-14(13)23-15(24)9-25-16/h2-8H,1,9H2,(H,23,24)
InChIKeySUPPVIKFKHAOCY-UHFFFAOYSA-N
XLogP4.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-3-(3-pyridylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 484173
(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-3-(4-pyridylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 484174
6-chloro-4-[2-(3-pyridyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 485909
(3r,4s)-6-Chloro-4-(2-cyclopropylethynyl)-3-(3-pyridylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 467020
(3r,4s)-6-Chloro-4-(2-cyclopropylethynyl)-3-(4-pyridylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 467029
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5061178
N-(3-aminopropyl)-2-[(2-chloro-3-pyridinyl)-phenylmethoxy]acetamide
CID 45488311
7-chloro-5-(2-pyridin-3-ylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387402
7-chloro-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013706
7-Chloro-3-cyclopropyl-5-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013713
4-Chloro-2-[1-(3-chloro-2-methyl-4-pyridinyl)-2,2,2-trifluoro-1-methoxyethyl]aniline
CID 23403738
Ethyl {trans-7-chloro-2-oxo-5-[2-(trifluoromethyl)pyridin-3-yl]-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl}acetate
CID 57777642

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 66923378) is 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C=C(c1cccnc1)C1(C(F)(F)F)OCC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is SUPPVIKFKHAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c1-10(11-3-2-6-22-8-11)16(17(19,20)21)13-7-12(18)4-5-14(13)23-15(24)9-25-16/h2-8H,1,9H2,(H,23,24).
What are the key properties of 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 368.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1-pyridin-3-ylethenyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 66923378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).