1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C30H31FN6O6 — CID 130182521

IUPAC1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C1C2=C(C(=O)c3ccccc31)N(CCCN1CCN(c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)CC1)[NH+]([O-])N2
InChIInChI=1S/C30H31FN6O6/c31-22-14-20-23(35(17-6-7-17)16-21(27(20)38)30(41)42)15-24(22)34-12-10-33(11-13-34)8-3-9-36-26-25(32-37(36)43)28(39)18-4-1-2-5-19(18)29(26)40/h1-2,4-5,14-15,17,21,32,37H,3,6-13,16H2,(H,41,42)
InChIKeyVUOHKWLLYVSWRX-UHFFFAOYSA-N
MW590.61 g/mol
LogP0.61
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 130182521) has the molecular formula C30H31FN6O6 and a molecular weight of 590.61 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID130182521
Molecular FormulaC30H31FN6O6
Molecular Weight590.61 g/mol
Exact Mass590.23
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
SMILESO=C1C2=C(C(=O)c3ccccc31)N(CCCN1CCN(c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)CC1)[NH+]([O-])N2
InChIInChI=1S/C30H31FN6O6/c31-22-14-20-23(35(17-6-7-17)16-21(27(20)38)30(41)42)15-24(22)34-12-10-33(11-13-34)8-3-9-36-26-25(32-37(36)43)28(39)18-4-1-2-5-19(18)29(26)40/h1-2,4-5,14-15,17,21,32,37H,3,6-13,16H2,(H,41,42)
InChIKeyVUOHKWLLYVSWRX-UHFFFAOYSA-N
XLogP0.61
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 71030172
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
CID 98046059
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613414
1-(2,4-difluorophenyl)-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 16638701
4-[4-(2-fluorophenyl)piperazin-1-yl]butanoic acid
CID 20994315
7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 155809097
5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide
CID 123618863
7-[4-(4-azidobutyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42625890
1-cyclopropyl-7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6477187
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(2,3-dihydro-1H-indol-3-yl)propan-1-one
CID 70031659

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 130182521) is 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is O=C1C2=C(C(=O)c3ccccc31)N(CCCN1CCN(c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)CC1)[NH+]([O-])N2.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is VUOHKWLLYVSWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O6/c31-22-14-20-23(35(17-6-7-17)16-21(27(20)38)30(41)42)15-24(22)34-12-10-33(11-13-34)8-3-9-36-26-25(32-37(36)43)28(39)18-4-1-2-5-19(18)29(26)40/h1-2,4-5,14-15,17,21,32,37H,3,6-13,16H2,(H,41,42).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 590.61 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 130182521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).