7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

C25H24F2N4O4 — CID 141346467

IUPAC7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CCC1=NOCc1ccccc1
InChIInChI=1S/C25H24F2N4O4/c26-17-8-15-21(31(23-9-18(23)27)11-16(24(15)32)25(33)34)10-22(17)30-7-6-20(19(28)12-30)29-35-13-14-4-2-1-3-5-14/h1-5,8,10-11,18-19,23H,6-7,9,12-13,28H2,(H,33,34)/t18-,19?,23+/m0/s1
InChIKeyPMLMYKHRRIBRTQ-IZUFOGEXSA-N
MW482.49 g/mol
LogP3.23
Rot. Bonds6

About 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid

7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 141346467) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID141346467
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
SMILESNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CCC1=NOCc1ccccc1
InChIInChI=1S/C25H24F2N4O4/c26-17-8-15-21(31(23-9-18(23)27)11-16(24(15)32)25(33)34)10-22(17)30-7-6-20(19(28)12-30)29-35-13-14-4-2-1-3-5-14/h1-5,8,10-11,18-19,23H,6-7,9,12-13,28H2,(H,33,34)/t18-,19?,23+/m0/s1
InChIKeyPMLMYKHRRIBRTQ-IZUFOGEXSA-N
XLogP3.23
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(3-amino-4-ethoxyiminopiperidin-1-yl)-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 141346469
7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 87801789
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 24848851
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
7-[(3R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14555596
7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 86573282
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-phenylmethoxyimino-2-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 164622051
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(2E)-2-(2-oxochromen-3-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 24777863
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid (CID 141346467) is 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CCC1=NOCc1ccccc1.
What is the InChIKey of 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PMLMYKHRRIBRTQ-IZUFOGEXSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-17-8-15-21(31(23-9-18(23)27)11-16(24(15)32)25(33)34)10-22(17)30-7-6-20(19(28)12-30)29-35-13-14-4-2-1-3-5-14/h1-5,8,10-11,18-19,23H,6-7,9,12-13,28H2,(H,33,34)/t18-,19?,23+/m0/s1.
What are the key properties of 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid?
7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-4-phenylmethoxyiminopiperidin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141346467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).