5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C20H24ClFN4O11P2 — CID 138699029

IUPAC5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H24ClFN4O11P2/c1-20(38(31,32)33,39(34,35)36)37-19(30)24-8-4-5-25(6-8)16-12(21)15-11(14(23)13(16)22)17(27)10(18(28)29)7-26(15)9-2-3-9/h7-9H,2-6,23H2,1H3,(H,24,30)(H,28,29)(H2,31,32,33)(H2,34,35,36)
InChIKeyLOZJHCXKSWVMQV-UHFFFAOYSA-N
MW612.83 g/mol
LogP1.74
Rot. Bonds7

About 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 138699029) has the molecular formula C20H24ClFN4O11P2 and a molecular weight of 612.83 g/mol. Its IUPAC name is 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID138699029
Molecular FormulaC20H24ClFN4O11P2
Molecular Weight612.83 g/mol
Exact Mass612.06
IUPAC Name5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C20H24ClFN4O11P2/c1-20(38(31,32)33,39(34,35)36)37-19(30)24-8-4-5-25(6-8)16-12(21)15-11(14(23)13(16)22)17(27)10(18(28)29)7-26(15)9-2-3-9/h7-9H,2-6,23H2,1H3,(H,24,30)(H,28,29)(H2,31,32,33)(H2,34,35,36)
InChIKeyLOZJHCXKSWVMQV-UHFFFAOYSA-N
XLogP1.74
TPSA241.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19820623
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
5-amino-7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139625009
8-chloro-1-cyclopropyl-6-fluoro-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163674682
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3R,5S)-4-[hydroxy(methoxy)phosphoryl]-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 58600383
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 138699029) is 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LOZJHCXKSWVMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O11P2/c1-20(38(31,32)33,39(34,35)36)37-19(30)24-8-4-5-25(6-8)16-12(21)15-11(14(23)13(16)22)17(27)10(18(28)29)7-26(15)9-2-3-9/h7-9H,2-6,23H2,1H3,(H,24,30)(H,28,29)(H2,31,32,33)(H2,34,35,36).
What are the key properties of 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 612.83 g/mol, XLogP of 1.74, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 138699029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).