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

C21H20FN3O2 — CID 25264621

IUPAC1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1
InChIInChI=1S/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyUGNRNJDBLIKGQC-GOSISDBHSA-N
MW365.41 g/mol
LogP4.80
Rot. Bonds2

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

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 25264621) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
PubChem CID25264621
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1
InChIInChI=1S/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/m1/s1
InChIKeyUGNRNJDBLIKGQC-GOSISDBHSA-N
XLogP4.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.80
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-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (CID 25264621) is 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1.
What is the InChIKey of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is UGNRNJDBLIKGQC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/m1/s1.
What are the key properties of 1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 365.41 g/mol, XLogP of 4.80, 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-isoquinolin-5-ylurea is sourced from PubChem (CID 25264621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).