6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one

C16H13BrFNO2 — CID 61087529

IUPAC6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(O)c3ccc(F)cc3Br)ccc2N1
InChIInChI=1S/C16H13BrFNO2/c17-13-8-11(18)3-4-12(13)16(21)10-1-5-14-9(7-10)2-6-15(20)19-14/h1,3-5,7-8,16,21H,2,6H2,(H,19,20)
InChIKeyVHCYQMBZRLEOEX-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.55
Rot. Bonds2

About 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one

6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61087529) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID61087529
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(O)c3ccc(F)cc3Br)ccc2N1
InChIInChI=1S/C16H13BrFNO2/c17-13-8-11(18)3-4-12(13)16(21)10-1-5-14-9(7-10)2-6-15(20)19-14/h1,3-5,7-8,16,21H,2,6H2,(H,19,20)
InChIKeyVHCYQMBZRLEOEX-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one (CID 61087529) is 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(O)c3ccc(F)cc3Br)ccc2N1.
What is the InChIKey of 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VHCYQMBZRLEOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-13-8-11(18)3-4-12(13)16(21)10-1-5-14-9(7-10)2-6-15(20)19-14/h1,3-5,7-8,16,21H,2,6H2,(H,19,20).
What are the key properties of 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 350.19 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-fluorophenyl)-hydroxymethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61087529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).