1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea

C23H24F3N3O4 — CID 71610814

IUPAC1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H24F3N3O4/c1-3-22(4-2)11-17(15-7-5-13(23(24,25)26)9-19(15)33-22)29-21(31)27-14-6-8-18-16(10-14)28-20(30)12-32-18/h5-10,17H,3-4,11-12H2,1-2H3,(H,28,30)(H2,27,29,31)/t17-/m1/s1
InChIKeyOSCVJXCXSPADMM-QGZVFWFLSA-N
MW463.46 g/mol
LogP5.24
Rot. Bonds4

About 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea

1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 71610814) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID71610814
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H24F3N3O4/c1-3-22(4-2)11-17(15-7-5-13(23(24,25)26)9-19(15)33-22)29-21(31)27-14-6-8-18-16(10-14)28-20(30)12-32-18/h5-10,17H,3-4,11-12H2,1-2H3,(H,28,30)(H2,27,29,31)/t17-/m1/s1
InChIKeyOSCVJXCXSPADMM-QGZVFWFLSA-N
XLogP5.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 71610814) is 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is OSCVJXCXSPADMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-3-22(4-2)11-17(15-7-5-13(23(24,25)26)9-19(15)33-22)29-21(31)27-14-6-8-18-16(10-14)28-20(30)12-32-18/h5-10,17H,3-4,11-12H2,1-2H3,(H,28,30)(H2,27,29,31)/t17-/m1/s1.
What are the key properties of 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 463.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-diethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 71610814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).