6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C28H27FN2O4S — CID 86574370

IUPAC6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCOc1ccc(CC2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1
InChIInChI=1S/C28H27FN2O4S/c1-35-18-8-6-16(7-9-18)12-22-19-5-3-2-4-17(19)10-11-30(22)24-14-23-20(13-21(24)29)26(32)25(28(33)34)27-31(23)15-36-27/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,33,34)
InChIKeyBRHJQRXKZZDAPV-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.60
Rot. Bonds5

About 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574370) has the molecular formula C28H27FN2O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID86574370
Molecular FormulaC28H27FN2O4S
Molecular Weight506.60 g/mol
Exact Mass506.17
IUPAC Name6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCOc1ccc(CC2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1
InChIInChI=1S/C28H27FN2O4S/c1-35-18-8-6-16(7-9-18)12-22-19-5-3-2-4-17(19)10-11-30(22)24-14-23-20(13-21(24)29)26(32)25(28(33)34)27-31(23)15-36-27/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,33,34)
InChIKeyBRHJQRXKZZDAPV-UHFFFAOYSA-N
XLogP5.60
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574370) is 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is COc1ccc(CC2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1.
What is the InChIKey of 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is BRHJQRXKZZDAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S/c1-35-18-8-6-16(7-9-18)12-22-19-5-3-2-4-17(19)10-11-30(22)24-14-23-20(13-21(24)29)26(32)25(28(33)34)27-31(23)15-36-27/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,33,34).
What are the key properties of 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).