1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C28H27F2N3O7 — CID 24858573

IUPAC1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CC[C@@H](COc4ccc(N5C[C@H](CO)OC5=O)cc4F)C3)c(F)cc2c1=O
InChIInChI=1S/C28H27F2N3O7/c29-21-8-19-23(32(16-1-2-16)12-20(26(19)35)27(36)37)9-24(21)31-6-5-15(10-31)14-39-25-4-3-17(7-22(25)30)33-11-18(13-34)40-28(33)38/h3-4,7-9,12,15-16,18,34H,1-2,5-6,10-11,13-14H2,(H,36,37)/t15-,18-/m1/s1
InChIKeyFDBPYSDSEGUHHL-CRAIPNDOSA-N
MW555.53 g/mol
LogP3.54
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24858573) has the molecular formula C28H27F2N3O7 and a molecular weight of 555.53 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24858573
Molecular FormulaC28H27F2N3O7
Molecular Weight555.53 g/mol
Exact Mass555.18
IUPAC Name1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CC[C@@H](COc4ccc(N5C[C@H](CO)OC5=O)cc4F)C3)c(F)cc2c1=O
InChIInChI=1S/C28H27F2N3O7/c29-21-8-19-23(32(16-1-2-16)12-20(26(19)35)27(36)37)9-24(21)31-6-5-15(10-31)14-39-25-4-3-17(7-22(25)30)33-11-18(13-34)40-28(33)38/h3-4,7-9,12,15-16,18,34H,1-2,5-6,10-11,13-14H2,(H,36,37)/t15-,18-/m1/s1
InChIKeyFDBPYSDSEGUHHL-CRAIPNDOSA-N
XLogP3.54
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 24858573) is 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CC[C@@H](COc4ccc(N5C[C@H](CO)OC5=O)cc4F)C3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FDBPYSDSEGUHHL-CRAIPNDOSA-N. The full InChI is InChI=1S/C28H27F2N3O7/c29-21-8-19-23(32(16-1-2-16)12-20(26(19)35)27(36)37)9-24(21)31-6-5-15(10-31)14-39-25-4-3-17(7-22(25)30)33-11-18(13-34)40-28(33)38/h3-4,7-9,12,15-16,18,34H,1-2,5-6,10-11,13-14H2,(H,36,37)/t15-,18-/m1/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 555.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[(3R)-3-[[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24858573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).