1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H22F2N4O4 — CID 71567533

IUPAC1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)/C(=N/OC)C3)c(F)c21
InChIInChI=1S/C19H22F2N4O4/c1-4-24-8-11(19(27)28)18(26)10-7-12(20)17(15(21)16(10)24)25-6-5-13(22-2)14(9-25)23-29-3/h7-8,13,22H,4-6,9H2,1-3H3,(H,27,28)/b23-14+
InChIKeyDZZOBJVLDNUPHQ-OEAKJJBVSA-N
MW408.41 g/mol
LogP1.80
Rot. Bonds5

About 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71567533) has the molecular formula C19H22F2N4O4 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID71567533
Molecular FormulaC19H22F2N4O4
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)/C(=N/OC)C3)c(F)c21
InChIInChI=1S/C19H22F2N4O4/c1-4-24-8-11(19(27)28)18(26)10-7-12(20)17(15(21)16(10)24)25-6-5-13(22-2)14(9-25)23-29-3/h7-8,13,22H,4-6,9H2,1-3H3,(H,27,28)/b23-14+
InChIKeyDZZOBJVLDNUPHQ-OEAKJJBVSA-N
XLogP1.80
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.80
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'}

Analyze 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
1-ethyl-6-fluoro-7-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69019500
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
1-cyclopropyl-7-[(3Z)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 52944993
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 71567533) is 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)/C(=N/OC)C3)c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DZZOBJVLDNUPHQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H22F2N4O4/c1-4-24-8-11(19(27)28)18(26)10-7-12(20)17(15(21)16(10)24)25-6-5-13(22-2)14(9-25)23-29-3/h7-8,13,22H,4-6,9H2,1-3H3,(H,27,28)/b23-14+.
What are the key properties of 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-[(3E)-3-methoxyimino-4-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71567533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).