6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

C28H32ClFN2O7 — CID 24873013

IUPAC6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)OC
InChIInChI=1S/C28H32ClFN2O7/c1-28(2,38-4)24(15-33)32-14-20(27(35)36)26(34)19-11-16(23(37-3)13-22(19)32)9-17-10-18(12-21(29)25(17)30)31-5-7-39-8-6-31/h10-14,24,33H,5-9,15H2,1-4H3,(H,35,36)/t24-/m1/s1
InChIKeyHRFPBKREMGBCGF-XMMPIXPASA-N
MW563.02 g/mol
LogP3.89
Rot. Bonds9

About 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 24873013) has the molecular formula C28H32ClFN2O7 and a molecular weight of 563.02 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID24873013
Molecular FormulaC28H32ClFN2O7
Molecular Weight563.02 g/mol
Exact Mass562.19
IUPAC Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)OC
InChIInChI=1S/C28H32ClFN2O7/c1-28(2,38-4)24(15-33)32-14-20(27(35)36)26(34)19-11-16(23(37-3)13-22(19)32)9-17-10-18(12-21(29)25(17)30)31-5-7-39-8-6-31/h10-14,24,33H,5-9,15H2,1-4H3,(H,35,36)/t24-/m1/s1
InChIKeyHRFPBKREMGBCGF-XMMPIXPASA-N
XLogP3.89
TPSA110.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 24873013) is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)OC.
What is the InChIKey of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HRFPBKREMGBCGF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32ClFN2O7/c1-28(2,38-4)24(15-33)32-14-20(27(35)36)26(34)19-11-16(23(37-3)13-22(19)32)9-17-10-18(12-21(29)25(17)30)31-5-7-39-8-6-31/h10-14,24,33H,5-9,15H2,1-4H3,(H,35,36)/t24-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 563.02 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-[(2R)-1-hydroxy-3-methoxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24873013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).