(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H25F2N5O8S — CID 67847478

IUPAC(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)CS[C@H]12
InChIInChI=1S/C26H25F2N5O8S/c27-15-7-13-19(32(12-1-2-12)8-14(21(13)34)24(36)37)16(28)20(15)30-3-5-31(6-4-30)26(40)41-9-11-10-42-23-17(29)22(35)33(23)18(11)25(38)39/h7-8,12,17,23H,1-6,9-10,29H2,(H,36,37)(H,38,39)/t17-,23-/m1/s1
InChIKeyOANNICCYBHECER-UZUQRXQVSA-N
MW605.58 g/mol
LogP1.15
Rot. Bonds6

About (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67847478) has the molecular formula C26H25F2N5O8S and a molecular weight of 605.58 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67847478
Molecular FormulaC26H25F2N5O8S
Molecular Weight605.58 g/mol
Exact Mass605.14
IUPAC Name(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)CS[C@H]12
InChIInChI=1S/C26H25F2N5O8S/c27-15-7-13-19(32(12-1-2-12)8-14(21(13)34)24(36)37)16(28)20(15)30-3-5-31(6-4-30)26(40)41-9-11-10-42-23-17(29)22(35)33(23)18(11)25(38)39/h7-8,12,17,23H,1-6,9-10,29H2,(H,36,37)(H,38,39)/t17-,23-/m1/s1
InChIKeyOANNICCYBHECER-UZUQRXQVSA-N
XLogP1.15
TPSA175.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11672208
(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67826461
(6R,7R)-3-[[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carbonyl]oxymethyl]-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88602091
methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
CID 19841130
6-[4-[N'-[N'-[3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 72640827
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494
(6R,7R)-7-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 15694316
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70298814
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67847478) is (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OANNICCYBHECER-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H25F2N5O8S/c27-15-7-13-19(32(12-1-2-12)8-14(21(13)34)24(36)37)16(28)20(15)30-3-5-31(6-4-30)26(40)41-9-11-10-42-23-17(29)22(35)33(23)18(11)25(38)39/h7-8,12,17,23H,1-6,9-10,29H2,(H,36,37)(H,38,39)/t17-,23-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.58 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67847478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).