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

C28H32ClFN2O5 — CID 74340356

IUPAC6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C28H32ClFN2O5/c1-4-17-12-24-21(27(34)22(28(35)36)14-32(24)25(15-33)16(2)3)11-18(17)9-19-10-20(13-23(29)26(19)30)31-5-7-37-8-6-31/h10-14,16,25,33H,4-9,15H2,1-3H3,(H,35,36)
InChIKeyVKEPGTSRCXWVNR-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.67
Rot. Bonds8

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

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 74340356) has the molecular formula C28H32ClFN2O5 and a molecular weight of 531.02 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID74340356
Molecular FormulaC28H32ClFN2O5
Molecular Weight531.02 g/mol
Exact Mass530.20
IUPAC Name6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C28H32ClFN2O5/c1-4-17-12-24-21(27(34)22(28(35)36)14-32(24)25(15-33)16(2)3)11-18(17)9-19-10-20(13-23(29)26(19)30)31-5-7-37-8-6-31/h10-14,16,25,33H,4-9,15H2,1-3H3,(H,35,36)
InChIKeyVKEPGTSRCXWVNR-UHFFFAOYSA-N
XLogP4.67
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 74340356) is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is CCc1cc2c(cc1Cc1cc(N3CCOCC3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.
What is the InChIKey of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VKEPGTSRCXWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O5/c1-4-17-12-24-21(27(34)22(28(35)36)14-32(24)25(15-33)16(2)3)11-18(17)9-19-10-20(13-23(29)26(19)30)31-5-7-37-8-6-31/h10-14,16,25,33H,4-9,15H2,1-3H3,(H,35,36).
What are the key properties of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid?
6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 531.02 g/mol, XLogP of 4.67, 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-morpholin-4-ylphenyl)methyl]-7-ethyl-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 74340356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).