7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide

C26H22ClF3N2O3 — CID 69488885

IUPAC7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)Nc2ccccc2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H22ClF3N2O3/c1-2-21-25(34)32(15-16-7-6-8-17(13-16)26(28,29)30)23(20-14-18(27)11-12-22(20)35-21)24(33)31-19-9-4-3-5-10-19/h3-14,21,23H,2,15H2,1H3,(H,31,33)
InChIKeyVIWPAUFEDZDGPQ-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.24
Rot. Bonds5

About 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide

7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69488885) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69488885
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)Nc2ccccc2)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H22ClF3N2O3/c1-2-21-25(34)32(15-16-7-6-8-17(13-16)26(28,29)30)23(20-14-18(27)11-12-22(20)35-21)24(33)31-19-9-4-3-5-10-19/h3-14,21,23H,2,15H2,1H3,(H,31,33)
InChIKeyVIWPAUFEDZDGPQ-UHFFFAOYSA-N
XLogP6.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide
CID 69489212
7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
CID 141101704
N-benzyl-7-chloro-4-[[4-(dimethylamino)phenyl]methyl]-3-oxo-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxamide
CID 69488494
4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
(2R)-N-phenyl-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330395
7-chloro-4-cyclobutyl-N-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 69488421
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
4-(benzenesulfonyl)-6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162855
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3346401

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide (CID 69488885) is 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide is CCC1Oc2ccc(Cl)cc2C(C(=O)Nc2ccccc2)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is VIWPAUFEDZDGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-2-21-25(34)32(15-16-7-6-8-17(13-16)26(28,29)30)23(20-14-18(27)11-12-22(20)35-21)24(33)31-19-9-4-3-5-10-19/h3-14,21,23H,2,15H2,1H3,(H,31,33).
What are the key properties of 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide?
7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 502.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69488885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).