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

C28H30ClFN2O6 — CID 24872331

IUPAC6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cc(N3CCCCC3=O)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C28H30ClFN2O6/c1-15(2)23(14-33)32-13-20(28(36)37)27(35)19-10-16(24(38-3)12-22(19)32)8-17-9-18(11-21(29)26(17)30)31-7-5-4-6-25(31)34/h9-13,15,23,33H,4-8,14H2,1-3H3,(H,36,37)/t23-/m1/s1
InChIKeyNKNBZXGPSXSBHY-HSZRJFAPSA-N
MW545.01 g/mol
LogP4.80
Rot. Bonds8

About 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 24872331) has the molecular formula C28H30ClFN2O6 and a molecular weight of 545.01 g/mol. Its IUPAC name is 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID24872331
Molecular FormulaC28H30ClFN2O6
Molecular Weight545.01 g/mol
Exact Mass544.18
IUPAC Name6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cc(N3CCCCC3=O)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIInChI=1S/C28H30ClFN2O6/c1-15(2)23(14-33)32-13-20(28(36)37)27(35)19-10-16(24(38-3)12-22(19)32)8-17-9-18(11-21(29)26(17)30)31-7-5-4-6-25(31)34/h9-13,15,23,33H,4-8,14H2,1-3H3,(H,36,37)/t23-/m1/s1
InChIKeyNKNBZXGPSXSBHY-HSZRJFAPSA-N
XLogP4.80
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 24872331) is 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-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-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCCCC3=O)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-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NKNBZXGPSXSBHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClFN2O6/c1-15(2)23(14-33)32-13-20(28(36)37)27(35)19-10-16(24(38-3)12-22(19)32)8-17-9-18(11-21(29)26(17)30)31-7-5-4-6-25(31)34/h9-13,15,23,33H,4-8,14H2,1-3H3,(H,36,37)/t23-/m1/s1.
What are the key properties of 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-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-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 545.01 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24872331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).