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

C21H18F5N3O4 — CID 71586629

IUPAC1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESO=C1COc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc2N1
InChIInChI=1S/C21H18F5N3O4/c22-9-20(10-23)7-15(13-3-1-11(21(24,25)26)5-17(13)33-20)29-19(31)27-12-2-4-16-14(6-12)28-18(30)8-32-16/h1-6,15H,7-10H2,(H,28,30)(H2,27,29,31)/t15-/m1/s1
InChIKeyRMOQNELWQGTAMG-OAHLLOKOSA-N
MW471.38 g/mol
LogP4.36
Rot. Bonds4

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

1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 71586629) has the molecular formula C21H18F5N3O4 and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID71586629
Molecular FormulaC21H18F5N3O4
Molecular Weight471.38 g/mol
Exact Mass471.12
IUPAC Name1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESO=C1COc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc2N1
InChIInChI=1S/C21H18F5N3O4/c22-9-20(10-23)7-15(13-3-1-11(21(24,25)26)5-17(13)33-20)29-19(31)27-12-2-4-16-14(6-12)28-18(30)8-32-16/h1-6,15H,7-10H2,(H,28,30)(H2,27,29,31)/t15-/m1/s1
InChIKeyRMOQNELWQGTAMG-OAHLLOKOSA-N
XLogP4.36
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-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-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 71586629) is 1-[(4R)-2,2-bis(fluoromethyl)-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-bis(fluoromethyl)-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-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is O=C1COc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cc2N1.
What is the InChIKey of 1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is RMOQNELWQGTAMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F5N3O4/c22-9-20(10-23)7-15(13-3-1-11(21(24,25)26)5-17(13)33-20)29-19(31)27-12-2-4-16-14(6-12)28-18(30)8-32-16/h1-6,15H,7-10H2,(H,28,30)(H2,27,29,31)/t15-/m1/s1.
What are the key properties of 1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(4R)-2,2-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 471.38 g/mol, XLogP of 4.36, 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-bis(fluoromethyl)-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 71586629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).