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

C20H20FN3O4 — CID 71611910

IUPAC1-[(4R)-7-fluoro-2,2-dimethyl-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(F)cc2O1
InChIInChI=1S/C20H20FN3O4/c1-20(2)9-15(13-5-3-11(21)7-17(13)28-20)24-19(26)22-12-4-6-16-14(8-12)23-18(25)10-27-16/h3-8,15H,9-10H2,1-2H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyGBNGQHMENHKOCY-OAHLLOKOSA-N
MW385.40 g/mol
LogP3.58
Rot. Bonds2

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

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (PubChem CID 71611910) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.

Molecular Properties

Compound Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
PubChem CID71611910
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name1-[(4R)-7-fluoro-2,2-dimethyl-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(F)cc2O1
InChIInChI=1S/C20H20FN3O4/c1-20(2)9-15(13-5-3-11(21)7-17(13)28-20)24-19(26)22-12-4-6-16-14(8-12)23-18(25)10-27-16/h3-8,15H,9-10H2,1-2H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1
InChIKeyGBNGQHMENHKOCY-OAHLLOKOSA-N
XLogP3.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea (CID 71611910) is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea.
What is the SMILES notation for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The canonical SMILES for 1-[(4R)-7-fluoro-2,2-dimethyl-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(F)cc2O1.
What is the InChIKey of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
The InChIKey is GBNGQHMENHKOCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-20(2)9-15(13-5-3-11(21)7-17(13)28-20)24-19(26)22-12-4-6-16-14(8-12)23-18(25)10-27-16/h3-8,15H,9-10H2,1-2H3,(H,23,25)(H2,22,24,26)/t15-/m1/s1.
What are the key properties of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea?
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea has a molecular weight of 385.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea is sourced from PubChem (CID 71611910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).