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

C21H19F4N3O4 — CID 71611068

IUPAC1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESC[C@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H19F4N3O4/c1-20(10-22)8-15(13-4-2-11(21(23,24)25)6-17(13)32-20)28-19(30)26-12-3-5-16-14(7-12)27-18(29)9-31-16/h2-7,15H,8-10H2,1H3,(H,27,29)(H2,26,28,30)/t15-,20-/m1/s1
InChIKeyIIBZCTVWRDSGMY-FOIQADDNSA-N
MW453.39 g/mol
LogP4.41
Rot. Bonds3

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

1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 71611068) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID71611068
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESC[C@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H19F4N3O4/c1-20(10-22)8-15(13-4-2-11(21(23,24)25)6-17(13)32-20)28-19(30)26-12-3-5-16-14(7-12)27-18(29)9-31-16/h2-7,15H,8-10H2,1H3,(H,27,29)(H2,26,28,30)/t15-,20-/m1/s1
InChIKeyIIBZCTVWRDSGMY-FOIQADDNSA-N
XLogP4.41
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 71611068) is 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is C[C@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is IIBZCTVWRDSGMY-FOIQADDNSA-N. The full InChI is InChI=1S/C21H19F4N3O4/c1-20(10-22)8-15(13-4-2-11(21(23,24)25)6-17(13)32-20)28-19(30)26-12-3-5-16-14(7-12)27-18(29)9-31-16/h2-7,15H,8-10H2,1H3,(H,27,29)(H2,26,28,30)/t15-,20-/m1/s1.
What are the key properties of 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 453.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 71611068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).