1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

C21H21F3N4O3 — CID 53476471

IUPAC1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1COc2c(cccc2NC(=O)NCc2ccc(C(F)(F)F)cc2N2CCCC2)N1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)14-7-6-13(17(10-14)28-8-1-2-9-28)11-25-20(30)27-16-5-3-4-15-19(16)31-12-18(29)26-15/h3-7,10H,1-2,8-9,11-12H2,(H,26,29)(H2,25,27,30)
InChIKeyABNCWKBVNWSWPZ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 53476471) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID53476471
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1COc2c(cccc2NC(=O)NCc2ccc(C(F)(F)F)cc2N2CCCC2)N1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)14-7-6-13(17(10-14)28-8-1-2-9-28)11-25-20(30)27-16-5-3-4-15-19(16)31-12-18(29)26-15/h3-7,10H,1-2,8-9,11-12H2,(H,26,29)(H2,25,27,30)
InChIKeyABNCWKBVNWSWPZ-UHFFFAOYSA-N
XLogP3.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea (CID 53476471) is 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea is O=C1COc2c(cccc2NC(=O)NCc2ccc(C(F)(F)F)cc2N2CCCC2)N1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is ABNCWKBVNWSWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)14-7-6-13(17(10-14)28-8-1-2-9-28)11-25-20(30)27-16-5-3-4-15-19(16)31-12-18(29)26-15/h3-7,10H,1-2,8-9,11-12H2,(H,26,29)(H2,25,27,30).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea?
1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 434.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 53476471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).