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

C27H30ClFN2O7 — CID 74340318

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

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 74340318) has the molecular formula C27H30ClFN2O7 and a molecular weight of 549.00 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 74340318
• Molecular Formula: C27H30ClFN2O7
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.17
• IUPAC Name: 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: CCOCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(Cl)c3F)c(OC)cc21
• InChI: InChI=1S/C27H30ClFN2O7/c1-3-37-15-19(14-32)31-13-21(27(34)35)26(33)20-10-16(24(36-2)12-23(20)31)8-17-9-18(11-22(28)25(17)29)30-4-6-38-7-5-30/h9-13,19,32H,3-8,14-15H2,1-2H3,(H,34,35)
• InChIKey: OOPJHJFHEHPIOH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 110.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 74340318) is 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-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-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is CCOCC(CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cc(N4CCOCC4)cc(Cl)c3F)c(OC)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OOPJHJFHEHPIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O7/c1-3-37-15-19(14-32)31-13-21(27(34)35)26(33)20-10-16(24(36-2)12-23(20)31)8-17-9-18(11-22(28)25(17)29)30-4-6-38-7-5-30/h9-13,19,32H,3-8,14-15H2,1-2H3,(H,34,35).

What are the key properties of 6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[(3-chloro-2-fluoro-5-morpholin-4-ylphenyl)methyl]-1-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 549.00 g/mol, XLogP of 3.50, 10 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-(1-ethoxy-3-hydroxypropan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 74340318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).