1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

C22H22FN3O2 — CID 46191502

IUPAC1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1
InChIInChI=1S/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/m1/s1
InChIKeyQGYOUMYRQKOXET-LJQANCHMSA-N
MW379.44 g/mol
LogP5.11
Rot. Bonds2

About 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 46191502) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID46191502
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1
InChIInChI=1S/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/m1/s1
InChIKeyQGYOUMYRQKOXET-LJQANCHMSA-N
XLogP5.11
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea (CID 46191502) is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc43)cccc2cn1.
What is the InChIKey of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is QGYOUMYRQKOXET-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/m1/s1.
What are the key properties of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea?
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 379.44 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 46191502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).