(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C21H19F3N4O2 — CID 178043245

IUPAC(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(C3=NC(C4CNC4)CCc4ccccc43)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-16-14(7-8-26-19(16)28-20(29)30-18)17-13-4-2-1-3-11(13)5-6-15(27-17)12-9-25-10-12/h1-4,7-8,12,15,18,25H,5-6,9-10H2,(H,26,28,29)/t15?,18-/m1/s1
InChIKeyUSYUETIINHPDSS-KPMSDPLLSA-N
MW416.40 g/mol
LogP3.62
Rot. Bonds2

About (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178043245) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178043245
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(C3=NC(C4CNC4)CCc4ccccc43)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-16-14(7-8-26-19(16)28-20(29)30-18)17-13-4-2-1-3-11(13)5-6-15(27-17)12-9-25-10-12/h1-4,7-8,12,15,18,25H,5-6,9-10H2,(H,26,28,29)/t15?,18-/m1/s1
InChIKeyUSYUETIINHPDSS-KPMSDPLLSA-N
XLogP3.62
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178043245) is (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is O=C1Nc2nccc(C3=NC(C4CNC4)CCc4ccccc43)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is USYUETIINHPDSS-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)18-16-14(7-8-26-19(16)28-20(29)30-18)17-13-4-2-1-3-11(13)5-6-15(27-17)12-9-25-10-12/h1-4,7-8,12,15,18,25H,5-6,9-10H2,(H,26,28,29)/t15?,18-/m1/s1.
What are the key properties of (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 416.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-(azetidin-3-yl)-4,5-dihydro-3H-2-benzazepin-1-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178043245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).