1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea

C19H16FN3O2 — CID 53250374

IUPAC1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCOc2ccc(F)cc21
InChIInChI=1S/C19H16FN3O2/c20-13-4-5-18-15(10-13)17(7-9-25-18)23-19(24)22-16-3-1-2-12-11-21-8-6-14(12)16/h1-6,8,10-11,17H,7,9H2,(H2,22,23,24)
InChIKeyYIDXTTBTOVGXQW-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.02
Rot. Bonds2

About 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea

1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea (PubChem CID 53250374) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
PubChem CID53250374
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCOc2ccc(F)cc21
InChIInChI=1S/C19H16FN3O2/c20-13-4-5-18-15(10-13)17(7-9-25-18)23-19(24)22-16-3-1-2-12-11-21-8-6-14(12)16/h1-6,8,10-11,17H,7,9H2,(H2,22,23,24)
InChIKeyYIDXTTBTOVGXQW-UHFFFAOYSA-N
XLogP4.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264620
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)pyrazine-2-carboxamide
CID 110750976
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-fluorophenyl)urea
CID 110866586
4-(isoquinolin-5-ylcarbamoylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46182448
1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
CID 58582386
1-(1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
CID 10071063
1-[(2'S)-6'-fluorospiro[1,3-dihydroindene-2,1'-3,4-dihydro-2H-naphthalene]-2'-yl]-3-isoquinolin-5-ylurea
CID 129387721
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)urea
CID 110750884
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-propylurea
CID 110750885
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea (CID 53250374) is 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1CCOc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea?
The InChIKey is YIDXTTBTOVGXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-13-4-5-18-15(10-13)17(7-9-25-18)23-19(24)22-16-3-1-2-12-11-21-8-6-14(12)16/h1-6,8,10-11,17H,7,9H2,(H2,22,23,24).
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea?
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea has a molecular weight of 337.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 53250374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).