N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide

C25H19F6N3O3 — CID 87299724

IUPACN-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1
InChIInChI=1S/C25H19F6N3O3/c1-14(35)33-19-4-2-16(3-5-19)20-6-7-32-23-21(20)12-34(22(36)13-37-23)11-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-10H,11-13H2,1H3,(H,33,35)
InChIKeyDTHNDBQAMMHBRQ-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.67
Rot. Bonds4

About N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide

N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide (PubChem CID 87299724) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide
PubChem CID87299724
Molecular FormulaC25H19F6N3O3
Molecular Weight523.43 g/mol
Exact Mass523.13
IUPAC NameN-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1
InChIInChI=1S/C25H19F6N3O3/c1-14(35)33-19-4-2-16(3-5-19)20-6-7-32-23-21(20)12-34(22(36)13-37-23)11-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-10H,11-13H2,1H3,(H,33,35)
InChIKeyDTHNDBQAMMHBRQ-UHFFFAOYSA-N
XLogP5.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one
CID 87299880
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one
CID 87300413
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
CID 87679499
3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
CID 87300108
5-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
CID 87299284
[3,5-bis(trifluoromethyl)phenyl]-(8-phenyl-3,4,5,7-tetrahydro-2H-pyrido[2,3-b][1,5]oxazonin-6-yl)methanone
CID 87300617
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
N-[4-[7-(trifluoromethyl)-2H-1,4-benzoxazin-3-yl]phenyl]acetamide
CID 118149761
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018081
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196
5-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55757382

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide (CID 87299724) is N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1.
What is the InChIKey of N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide?
The InChIKey is DTHNDBQAMMHBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c1-14(35)33-19-4-2-16(3-5-19)20-6-7-32-23-21(20)12-34(22(36)13-37-23)11-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h2-10H,11-13H2,1H3,(H,33,35).
What are the key properties of N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide?
N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide has a molecular weight of 523.43 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-oxo-5H-pyrido[3,2-f][1,4]oxazepin-6-yl]phenyl]acetamide is sourced from PubChem (CID 87299724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).