6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C15H13BrFNO2S — CID 81119515

IUPAC6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1csc(C(Br)c2cc3c(cc2F)NC(=O)CC3)c1
InChIInChI=1S/C15H13BrFNO2S/c1-20-9-5-13(21-7-9)15(16)10-4-8-2-3-14(19)18-12(8)6-11(10)17/h4-7,15H,2-3H2,1H3,(H,18,19)
InChIKeyCHVWTUWNLAUHMS-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.26
Rot. Bonds3

About 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 81119515) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID81119515
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC Name6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1csc(C(Br)c2cc3c(cc2F)NC(=O)CC3)c1
InChIInChI=1S/C15H13BrFNO2S/c1-20-9-5-13(21-7-9)15(16)10-4-8-2-3-14(19)18-12(8)6-11(10)17/h4-7,15H,2-3H2,1H3,(H,18,19)
InChIKeyCHVWTUWNLAUHMS-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 81119515) is 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is COc1csc(C(Br)c2cc3c(cc2F)NC(=O)CC3)c1.
What is the InChIKey of 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CHVWTUWNLAUHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c1-20-9-5-13(21-7-9)15(16)10-4-8-2-3-14(19)18-12(8)6-11(10)17/h4-7,15H,2-3H2,1H3,(H,18,19).
What are the key properties of 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 370.24 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 81119515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).