6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid

C26H29ClFNO5 — CID 5277126

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)C[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC(C)C)C(=O)O
InChIInChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1
InChIKeyUAVUXONHEAFOPN-SFHVURJKSA-N
MW490.00 g/mol
LogP6.50
Rot. Bonds9

About 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid

6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid (PubChem CID 5277126) has the molecular formula C26H29ClFNO5 and a molecular weight of 490.00 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid
PubChem CID5277126
Molecular FormulaC26H29ClFNO5
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid
SMILESCC(C)C[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC(C)C)C(=O)O
InChIInChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1
InChIKeyUAVUXONHEAFOPN-SFHVURJKSA-N
XLogP6.50
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity759

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid (CID 5277126) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid is CC(C)C[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC(C)C)C(=O)O.
What is the InChIKey of 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid?
The InChIKey is UAVUXONHEAFOPN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClFNO5/c1-14(2)8-18(13-30)29-12-20(26(32)33)25(31)19-10-17(23(11-22(19)29)34-15(3)4)9-16-6-5-7-21(27)24(16)28/h5-7,10-12,14-15,18,30H,8-9,13H2,1-4H3,(H,32,33)/t18-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid?
6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid has a molecular weight of 490.00 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-7-isopropoxy-4-oxo-quinoline-3-carboxylic acid is sourced from PubChem (CID 5277126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).