(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid

C20H28FN5O4 — CID 166745707

IUPAC(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid
SMILESCO/N=C1\CCN(C(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c2cc(C(=O)NN)cc(F)c21
InChIInChI=1S/C20H28FN5O4/c1-11-10-25(20(28)29)6-4-14(11)12(2)26-7-5-16(24-30-3)18-15(21)8-13(9-17(18)26)19(27)23-22/h8-9,11-12,14H,4-7,10,22H2,1-3H3,(H,23,27)(H,28,29)/b24-16+/t11-,12?,14+/m1/s1
InChIKeyJESIYGSVDFAMJZ-NWYMUHQCSA-N
MW421.47 g/mol
LogP2.01
Rot. Bonds4

About (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid

(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 166745707) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid
PubChem CID166745707
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid
SMILESCO/N=C1\CCN(C(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c2cc(C(=O)NN)cc(F)c21
InChIInChI=1S/C20H28FN5O4/c1-11-10-25(20(28)29)6-4-14(11)12(2)26-7-5-16(24-30-3)18-15(21)8-13(9-17(18)26)19(27)23-22/h8-9,11-12,14H,4-7,10,22H2,1-3H3,(H,23,27)(H,28,29)/b24-16+/t11-,12?,14+/m1/s1
InChIKeyJESIYGSVDFAMJZ-NWYMUHQCSA-N
XLogP2.01
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid (CID 166745707) is (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid is CO/N=C1\CCN(C(C)[C@H]2CCN(C(=O)O)C[C@H]2C)c2cc(C(=O)NN)cc(F)c21.
What is the InChIKey of (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is JESIYGSVDFAMJZ-NWYMUHQCSA-N. The full InChI is InChI=1S/C20H28FN5O4/c1-11-10-25(20(28)29)6-4-14(11)12(2)26-7-5-16(24-30-3)18-15(21)8-13(9-17(18)26)19(27)23-22/h8-9,11-12,14H,4-7,10,22H2,1-3H3,(H,23,27)(H,28,29)/b24-16+/t11-,12?,14+/m1/s1.
What are the key properties of (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid?
(3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[1-[(4E)-5-fluoro-7-(hydrazinecarbonyl)-4-methoxyimino-2,3-dihydroquinolin-1-yl]ethyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 166745707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).