1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid

C22H22FN3O4S — CID 46832490

IUPAC1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C1\CCSC2=C1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2
InChIInChI=1S/C22H22FN3O4S/c1-30-24-17-5-7-31-20-4-6-25(10-14(17)20)19-9-18-13(8-16(19)23)21(27)15(22(28)29)11-26(18)12-2-3-12/h8-9,11-12H,2-7,10H2,1H3,(H,28,29)/b24-17+
InChIKeyJTCMIMCNZVQCHK-JJIBRWJFSA-N
MW443.50 g/mol
LogP3.78
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46832490) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46832490
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCO/N=C1\CCSC2=C1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2
InChIInChI=1S/C22H22FN3O4S/c1-30-24-17-5-7-31-20-4-6-25(10-14(17)20)19-9-18-13(8-16(19)23)21(27)15(22(28)29)11-26(18)12-2-3-12/h8-9,11-12H,2-7,10H2,1H3,(H,28,29)/b24-17+
InChIKeyJTCMIMCNZVQCHK-JJIBRWJFSA-N
XLogP3.78
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylate
CID 46832216
1-cyclopropyl-6-fluoro-7-(3-methyl-4-oxo-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid
CID 46832220
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
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
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
6-amino-1-cyclopropyl-7-[(4E)-4-hydroxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 46833977
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid (CID 46832490) is 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid is CO/N=C1\CCSC2=C1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JTCMIMCNZVQCHK-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-30-24-17-5-7-31-20-4-6-25(10-14(17)20)19-9-18-13(8-16(19)23)21(27)15(22(28)29)11-26(18)12-2-3-12/h8-9,11-12H,2-7,10H2,1H3,(H,28,29)/b24-17+.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[(4E)-4-methoxyimino-3,5,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridin-6-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46832490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).