6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C27H30ClFN2O6 — CID 66889470

About 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 66889470) has the molecular formula C27H30ClFN2O6 and a molecular weight of 533.00 g/mol. Its IUPAC name is 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 66889470
• Molecular Formula: C27H30ClFN2O6
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.18
• IUPAC Name: 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1cc(N3CCC(O)C3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
• InChI: InChI=1S/C27H30ClFN2O6/c1-14(2)23(13-32)31-12-20(27(35)36)26(34)19-8-15(24(37-3)10-22(19)31)6-16-7-17(9-21(28)25(16)29)30-5-4-18(33)11-30/h7-10,12,14,18,23,32-33H,4-6,11,13H2,1-3H3,(H,35,36)/t18?,23-/m1/s1
• InChIKey: FKBAUFRKSKOVIF-WBPHRXDCSA-N
• XLogP: 3.85
• TPSA: 112.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 66889470) is 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCC(O)C3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C.

What is the InChIKey of 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FKBAUFRKSKOVIF-WBPHRXDCSA-N. The full InChI is InChI=1S/C27H30ClFN2O6/c1-14(2)23(13-32)31-12-20(27(35)36)26(34)19-8-15(24(37-3)10-22(19)31)6-16-7-17(9-21(28)25(16)29)30-5-4-18(33)11-30/h7-10,12,14,18,23,32-33H,4-6,11,13H2,1-3H3,(H,35,36)/t18?,23-/m1/s1.

What are the key properties of 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 533.00 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-2-fluoro-5-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66889470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).