1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

C23H24FN3O2 — CID 25264907

IUPAC1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIInChI=1S/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/m1/s1
InChIKeySQDHZRJWYDAANI-HXUWFJFHSA-N
MW393.46 g/mol
LogP5.58
Rot. Bonds4

About 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea

1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 25264907) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
PubChem CID25264907
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESCCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1
InChIInChI=1S/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/m1/s1
InChIKeySQDHZRJWYDAANI-HXUWFJFHSA-N
XLogP5.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea (CID 25264907) is 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is CCC1(CC)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1.
What is the InChIKey of 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is SQDHZRJWYDAANI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-3-23(4-2)13-20(18-12-16(24)8-9-21(18)29-23)27-22(28)26-19-7-5-6-15-14-25-11-10-17(15)19/h5-12,14,20H,3-4,13H2,1-2H3,(H2,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 393.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-diethyl-6-fluoro-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 25264907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).