4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H18F3N3O4 — CID 71183304

IUPAC4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1
InChIInChI=1S/C22H18F3N3O4/c1-30-20-8-9-26-19(27-20)13-28-10-11-31-18-7-4-15(12-17(18)21(28)29)14-2-5-16(6-3-14)32-22(23,24)25/h2-9,12H,10-11,13H2,1H3
InChIKeyRWBQGVRNLZAJDM-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.09
Rot. Bonds5

About 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183304) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183304
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1
InChIInChI=1S/C22H18F3N3O4/c1-30-20-8-9-26-19(27-20)13-28-10-11-31-18-7-4-15(12-17(18)21(28)29)14-2-5-16(6-3-14)32-22(23,24)25/h2-9,12H,10-11,13H2,1H3
InChIKeyRWBQGVRNLZAJDM-UHFFFAOYSA-N
XLogP4.09
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183304) is 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1.
What is the InChIKey of 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is RWBQGVRNLZAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-30-20-8-9-26-19(27-20)13-28-10-11-31-18-7-4-15(12-17(18)21(28)29)14-2-5-16(6-3-14)32-22(23,24)25/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 445.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).