1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea

C28H24FN3O — CID 129387721

IUPAC1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C12Cc1ccccc1C2
InChIInChI=1S/C28H24FN3O/c29-22-9-10-24-18(14-22)8-11-26(28(24)15-19-4-1-2-5-20(19)16-28)32-27(33)31-25-7-3-6-21-17-30-13-12-23(21)25/h1-7,9-10,12-14,17,26H,8,11,15-16H2,(H2,31,32,33)/t26-/m0/s1
InChIKeyWJGWLGKNYQWGSM-SANMLTNESA-N
MW437.52 g/mol
LogP5.55
Rot. Bonds2

About 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea

1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea (PubChem CID 129387721) has the molecular formula C28H24FN3O and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea
PubChem CID129387721
Molecular FormulaC28H24FN3O
Molecular Weight437.52 g/mol
Exact Mass437.19
IUPAC Name1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C12Cc1ccccc1C2
InChIInChI=1S/C28H24FN3O/c29-22-9-10-24-18(14-22)8-11-26(28(24)15-19-4-1-2-5-20(19)16-28)32-27(33)31-25-7-3-6-21-17-30-13-12-23(21)25/h1-7,9-10,12-14,17,26H,8,11,15-16H2,(H2,31,32,33)/t26-/m0/s1
InChIKeyWJGWLGKNYQWGSM-SANMLTNESA-N
XLogP5.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
CID 10071063
1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
CID 58582386
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
CID 53250374
1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264620
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
5-fluoro-1-isoquinolin-5-yl-2,3-dihydroinden-1-ol
CID 116531636
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
CID 95784354
N-(4-fluorophenyl)-1-isoquinolin-5-ylsulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
CID 167841112

Frequently Asked Questions

What is the IUPAC name of 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea (CID 129387721) is 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)N[C@H]1CCc2cc(F)ccc2C12Cc1ccccc1C2.
What is the InChIKey of 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea?
The InChIKey is WJGWLGKNYQWGSM-SANMLTNESA-N. The full InChI is InChI=1S/C28H24FN3O/c29-22-9-10-24-18(14-22)8-11-26(28(24)15-19-4-1-2-5-20(19)16-28)32-27(33)31-25-7-3-6-21-17-30-13-12-23(21)25/h1-7,9-10,12-14,17,26H,8,11,15-16H2,(H2,31,32,33)/t26-/m0/s1.
What are the key properties of 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea?
1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea has a molecular weight of 437.52 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 129387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).