CID 88571695

C21H22B2FN4O6 — CID 88571695

IUPAC—
SMILES[B]C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2OC)CCN1[B]C=O
InChIInChI=1S/C21H22B2FN4O6/c1-33-19-16-13(18(30)14(20(31)34-2)10-26(16)12-3-4-12)9-15(24)17(19)25-5-7-27(21(22)32)28(8-6-25)23-11-29/h9-12H,3-8H2,1-2H3
InChIKeyXYIHKFSKMGBTRP-UHFFFAOYSA-N
MW467.05 g/mol
LogP0.71
Rot. Bonds6

About CID 88571695

CID 88571695 (PubChem CID 88571695) has the molecular formula C21H22B2FN4O6 and a molecular weight of 467.05 g/mol.

Molecular Properties

Compound NameCID 88571695
PubChem CID88571695
Molecular FormulaC21H22B2FN4O6
Molecular Weight467.05 g/mol
Exact Mass467.17
IUPAC Name—
SMILES[B]C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2OC)CCN1[B]C=O
InChIInChI=1S/C21H22B2FN4O6/c1-33-19-16-13(18(30)14(20(31)34-2)10-26(16)12-3-4-12)9-15(24)17(19)25-5-7-27(21(22)32)28(8-6-25)23-11-29/h9-12H,3-8H2,1-2H3
InChIKeyXYIHKFSKMGBTRP-UHFFFAOYSA-N
XLogP0.71
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.05
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
methyl 1-cyclopropyl-7-(4-ethoxycarbonylpiperazin-1-yl)-6-fluoro-8-(methoxymethyl)-4-oxoquinoline-3-carboxylate
CID 19841130
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872

Frequently Asked Questions

What is the IUPAC name of CID 88571695?
The IUPAC name of CID 88571695 (CID 88571695) is not available.
What is the SMILES notation for CID 88571695?
The canonical SMILES for CID 88571695 is [B]C(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)OC)cn(C4CC4)c3c2OC)CCN1[B]C=O.
What is the InChIKey of CID 88571695?
The InChIKey is XYIHKFSKMGBTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22B2FN4O6/c1-33-19-16-13(18(30)14(20(31)34-2)10-26(16)12-3-4-12)9-15(24)17(19)25-5-7-27(21(22)32)28(8-6-25)23-11-29/h9-12H,3-8H2,1-2H3.
What are the key properties of CID 88571695?
CID 88571695 has a molecular weight of 467.05 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88571695 is sourced from PubChem (CID 88571695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).