sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H26F3N4NaO7S — CID 23695897

IUPACsodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@H]12.[Na+]
InChIInChI=1S/C26H27F3N4O7S.Na/c1-12(34)17-23(36)33-21(25(37)38)16(41-24(17)33)11-40-26(39)14-10-32(4-3-27)19-13(22(14)35)9-15(28)20(18(19)29)31-7-5-30(2)6-8-31;/h9-10,12,17,24,34H,3-8,11H2,1-2H3,(H,37,38);/q;+1/p-1/t12-,17+,24-;/m1./s1
InChIKeyUCDKKMKMEFZMSH-KHIAQWRWSA-M
MW618.57 g/mol
LogP-2.96
Rot. Bonds8

About sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23695897) has the molecular formula C26H26F3N4NaO7S and a molecular weight of 618.57 g/mol. Its IUPAC name is sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23695897
Molecular FormulaC26H26F3N4NaO7S
Molecular Weight618.57 g/mol
Exact Mass618.14
IUPAC Namesodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@H]12.[Na+]
InChIInChI=1S/C26H27F3N4O7S.Na/c1-12(34)17-23(36)33-21(25(37)38)16(41-24(17)33)11-40-26(39)14-10-32(4-3-27)19-13(22(14)35)9-15(28)20(18(19)29)31-7-5-30(2)6-8-31;/h9-10,12,17,24,34H,3-8,11H2,1-2H3,(H,37,38);/q;+1/p-1/t12-,17+,24-;/m1./s1
InChIKeyUCDKKMKMEFZMSH-KHIAQWRWSA-M
XLogP-2.96
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.57
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23695897) is sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@H]12.[Na+].
What is the InChIKey of sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UCDKKMKMEFZMSH-KHIAQWRWSA-M. The full InChI is InChI=1S/C26H27F3N4O7S.Na/c1-12(34)17-23(36)33-21(25(37)38)16(41-24(17)33)11-40-26(39)14-10-32(4-3-27)19-13(22(14)35)9-15(28)20(18(19)29)31-7-5-30(2)6-8-31;/h9-10,12,17,24,34H,3-8,11H2,1-2H3,(H,37,38);/q;+1/p-1/t12-,17+,24-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 618.57 g/mol, XLogP of -2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23695897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).