4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine

C28H30F6N4O2 — CID 160615170

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine
SMILESCN(C)Cc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CNC
InChIInChI=1S/C26H23F6N3O2.C2H7N/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32;1-3-2/h3-7,10-13H,8-9,14-15H2,1-2H3;3H,1-2H3
InChIKeyRFZMRFHEMVGGEJ-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.72
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine (PubChem CID 160615170) has the molecular formula C28H30F6N4O2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine
PubChem CID160615170
Molecular FormulaC28H30F6N4O2
Molecular Weight568.56 g/mol
Exact Mass568.23
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine
SMILESCN(C)Cc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CNC
InChIInChI=1S/C26H23F6N3O2.C2H7N/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32;1-3-2/h3-7,10-13H,8-9,14-15H2,1-2H3;3H,1-2H3
InChIKeyRFZMRFHEMVGGEJ-UHFFFAOYSA-N
XLogP5.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-5-(4-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 162653908
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162655994
N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
N-(2-hydroxyethyl)-2-methoxy-6-(2-methyl-3-phenylphenyl)pyridine-3-carboxamide
CID 166627372
4-[(3-Fluorophenyl)methyl]-8-methyl-2-propyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786600
[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
CID 87300340
2-[2-(Dimethylamino)ethyl]-4-methyl-2,3-dihydro-[1,4]oxazepino[7,6-b]quinolin-5-one
CID 14097141
N-[(2-Fluorophenyl)methyl]-4-[(6-methoxypyridin-2-YL)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 124040840
4-[(3-Fluorophenyl)methyl]-8-methyl-2-(phenoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786442
4-[(3-Fluorophenyl)methyl]-2-[(4-methoxyphenoxy)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134787006
3-[3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
CID 134805568

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine (CID 160615170) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine is CN(C)Cc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CNC.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine?
The InChIKey is RFZMRFHEMVGGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2.C2H7N/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32;1-3-2/h3-7,10-13H,8-9,14-15H2,1-2H3;3H,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine has a molecular weight of 568.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine is sourced from PubChem (CID 160615170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).