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

C21H20F3N3O4 — CID 71610815

IUPAC1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H20F3N3O4/c1-20(2)9-15(13-5-3-11(21(22,23)24)7-17(13)31-20)27-19(29)25-12-4-6-16-14(8-12)26-18(28)10-30-16/h3-8,15H,9-10H2,1-2H3,(H,26,28)(H2,25,27,29)/t15-/m1/s1
InChIKeyHZCBWCPNDAWVDT-OAHLLOKOSA-N
MW435.40 g/mol
LogP4.46
Rot. Bonds2

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

1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 71610815) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID71610815
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H20F3N3O4/c1-20(2)9-15(13-5-3-11(21(22,23)24)7-17(13)31-20)27-19(29)25-12-4-6-16-14(8-12)26-18(28)10-30-16/h3-8,15H,9-10H2,1-2H3,(H,26,28)(H2,25,27,29)/t15-/m1/s1
InChIKeyHZCBWCPNDAWVDT-OAHLLOKOSA-N
XLogP4.46
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.46
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-dimethyl-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-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 71610815) is 1-[(4R)-2,2-dimethyl-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-dimethyl-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-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is CC1(C)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-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is HZCBWCPNDAWVDT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-20(2)9-15(13-5-3-11(21(22,23)24)7-17(13)31-20)27-19(29)25-12-4-6-16-14(8-12)26-18(28)10-30-16/h3-8,15H,9-10H2,1-2H3,(H,26,28)(H2,25,27,29)/t15-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 435.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 71610815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).