1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea

C22H20FN3O2 — CID 138393987

IUPAC1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@@H]1CC2(CCC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN3O2/c23-15-5-6-20-17(11-15)19(12-22(28-20)8-2-9-22)26-21(27)25-18-4-1-3-14-13-24-10-7-16(14)18/h1,3-7,10-11,13,19H,2,8-9,12H2,(H2,25,26,27)/t19-/m1/s1
InChIKeyJADKHWDNSKIILG-LJQANCHMSA-N
MW377.42 g/mol
LogP4.94
Rot. Bonds2

About 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea

1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 138393987) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea
PubChem CID138393987
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@@H]1CC2(CCC2)Oc2ccc(F)cc21
InChIInChI=1S/C22H20FN3O2/c23-15-5-6-20-17(11-15)19(12-22(28-20)8-2-9-22)26-21(27)25-18-4-1-3-14-13-24-10-7-16(14)18/h1,3-7,10-11,13,19H,2,8-9,12H2,(H2,25,26,27)/t19-/m1/s1
InChIKeyJADKHWDNSKIILG-LJQANCHMSA-N
XLogP4.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea (CID 138393987) is 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)N[C@@H]1CC2(CCC2)Oc2ccc(F)cc21.
What is the InChIKey of 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is JADKHWDNSKIILG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20FN3O2/c23-15-5-6-20-17(11-15)19(12-22(28-20)8-2-9-22)26-21(27)25-18-4-1-3-14-13-24-10-7-16(14)18/h1,3-7,10-11,13,19H,2,8-9,12H2,(H2,25,26,27)/t19-/m1/s1.
What are the key properties of 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 377.42 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 138393987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).