6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C27H31FN8O6S — CID 20631440

IUPAC6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(/N=C(N)/N=C(\N)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)N2C1C(=O)O
InChIInChI=1S/C27H31FN8O6S/c1-27(2)20(24(41)42)36-21(38)18(22(36)43-27)31-25(29)32-26(30)34-7-5-33(6-8-34)17-10-16-13(9-15(17)28)19(37)14(23(39)40)11-35(16)12-3-4-12/h9-12,18,20,22H,3-8H2,1-2H3,(H,39,40)(H,41,42)(H4,29,30,31,32)
InChIKeyDNHNWRFTUZXURP-UHFFFAOYSA-N
MW614.66 g/mol
LogP0.44
Rot. Bonds5

About 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 20631440) has the molecular formula C27H31FN8O6S and a molecular weight of 614.66 g/mol. Its IUPAC name is 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID20631440
Molecular FormulaC27H31FN8O6S
Molecular Weight614.66 g/mol
Exact Mass614.21
IUPAC Name6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(/N=C(N)/N=C(\N)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)N2C1C(=O)O
InChIInChI=1S/C27H31FN8O6S/c1-27(2)20(24(41)42)36-21(38)18(22(36)43-27)31-25(29)32-26(30)34-7-5-33(6-8-34)17-10-16-13(9-15(17)28)19(37)14(23(39)40)11-35(16)12-3-4-12/h9-12,18,20,22H,3-8H2,1-2H3,(H,39,40)(H,41,42)(H4,29,30,31,32)
InChIKeyDNHNWRFTUZXURP-UHFFFAOYSA-N
XLogP0.44
TPSA200.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119062
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
sodium 7-[4-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]iminomethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 67896410
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57145393
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935

Frequently Asked Questions

What is the IUPAC name of 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 20631440) is 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(/N=C(N)/N=C(\N)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)N2C1C(=O)O.
What is the InChIKey of 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DNHNWRFTUZXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O6S/c1-27(2)20(24(41)42)36-21(38)18(22(36)43-27)31-25(29)32-26(30)34-7-5-33(6-8-34)17-10-16-13(9-15(17)28)19(37)14(23(39)40)11-35(16)12-3-4-12/h9-12,18,20,22H,3-8H2,1-2H3,(H,39,40)(H,41,42)(H4,29,30,31,32).
What are the key properties of 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 614.66 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 20631440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).