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

C21H19F6N3O3 — CID 87300413

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one
SMILESO=C1COc2nccc(N3CCOCC3)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3/c22-20(23,24)14-7-13(8-15(9-14)21(25,26)27)10-30-11-16-17(29-3-5-32-6-4-29)1-2-28-19(16)33-12-18(30)31/h1-2,7-9H,3-6,10-12H2
InChIKeyYKJHEDYDMLGKEE-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.88
Rot. Bonds3

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one (PubChem CID 87300413) has the molecular formula C21H19F6N3O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one
PubChem CID87300413
Molecular FormulaC21H19F6N3O3
Molecular Weight475.39 g/mol
Exact Mass475.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one
SMILESO=C1COc2nccc(N3CCOCC3)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O3/c22-20(23,24)14-7-13(8-15(9-14)21(25,26)27)10-30-11-16-17(29-3-5-32-6-4-29)1-2-28-19(16)33-12-18(30)31/h1-2,7-9H,3-6,10-12H2
InChIKeyYKJHEDYDMLGKEE-UHFFFAOYSA-N
XLogP3.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 142664980
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
CID 87679499
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122318873
2-amino-1-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 134461677
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
4-morpholin-4-yl-6-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 89314245
6-benzyl-2,4-dimorpholin-4-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431755
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 19599716
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one (CID 87300413) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one is O=C1COc2nccc(N3CCOCC3)c2CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The InChIKey is YKJHEDYDMLGKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O3/c22-20(23,24)14-7-13(8-15(9-14)21(25,26)27)10-30-11-16-17(29-3-5-32-6-4-29)1-2-28-19(16)33-12-18(30)31/h1-2,7-9H,3-6,10-12H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one has a molecular weight of 475.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-5H-pyrido[3,2-f][1,4]oxazepin-3-one is sourced from PubChem (CID 87300413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).