1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea

C22H19F3N4O3 — CID 57344634

IUPAC1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea
SMILESCCNC(=O)NC1N=C(c2ccc(OC(F)(F)F)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C22H19F3N4O3/c1-3-26-21(30)28-20-19-17(12(2)29-32-19)15-6-4-5-7-16(15)18(27-20)13-8-10-14(11-9-13)31-22(23,24)25/h4-11,20H,3H2,1-2H3,(H2,26,28,30)
InChIKeyCFRSEFRPKUKGRW-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.72
Rot. Bonds4

About 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea

1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea (PubChem CID 57344634) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea
PubChem CID57344634
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea
SMILESCCNC(=O)NC1N=C(c2ccc(OC(F)(F)F)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C22H19F3N4O3/c1-3-26-21(30)28-20-19-17(12(2)29-32-19)15-6-4-5-7-16(15)18(27-20)13-8-10-14(11-9-13)31-22(23,24)25/h4-11,20H,3H2,1-2H3,(H2,26,28,30)
InChIKeyCFRSEFRPKUKGRW-UHFFFAOYSA-N
XLogP4.72
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea?
The IUPAC name of 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea (CID 57344634) is 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea is CCNC(=O)NC1N=C(c2ccc(OC(F)(F)F)cc2)c2ccccc2-c2c(C)noc21.
What is the InChIKey of 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea?
The InChIKey is CFRSEFRPKUKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-3-26-21(30)28-20-19-17(12(2)29-32-19)15-6-4-5-7-16(15)18(27-20)13-8-10-14(11-9-13)31-22(23,24)25/h4-11,20H,3H2,1-2H3,(H2,26,28,30).
What are the key properties of 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea?
1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea has a molecular weight of 444.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-methyl-6-[4-(trifluoromethoxy)phenyl]-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]urea is sourced from PubChem (CID 57344634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).