(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane

C26H30FN9O4 — CID 143155964

IUPAC(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc2c(C)cccc2n2nnnc12.N/N=c1/c(C(=O)O)cc2cc(F)c(N)cc2n1N
InChIInChI=1S/C13H12N4O2.C10H10FN5O2.C3H8/c1-3-19-13(18)10-7-9-8(2)5-4-6-11(9)17-12(10)14-15-16-17;11-6-2-4-1-5(10(17)18)9(15-13)16(14)8(4)3-7(6)12;1-3-2/h4-7H,3H2,1-2H3;1-3H,12-14H2,(H,17,18);3H2,1-2H3/b;15-9-;
InChIKeyIWDMWIQKAKIZKD-REQFYHMRSA-N
MW551.58 g/mol
LogP2.73
Rot. Bonds3

About (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane

(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane (PubChem CID 143155964) has the molecular formula C26H30FN9O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane.

Molecular Properties

Compound Name(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane
PubChem CID143155964
Molecular FormulaC26H30FN9O4
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Name(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc2c(C)cccc2n2nnnc12.N/N=c1/c(C(=O)O)cc2cc(F)c(N)cc2n1N
InChIInChI=1S/C13H12N4O2.C10H10FN5O2.C3H8/c1-3-19-13(18)10-7-9-8(2)5-4-6-11(9)17-12(10)14-15-16-17;11-6-2-4-1-5(10(17)18)9(15-13)16(14)8(4)3-7(6)12;1-3-2/h4-7H,3H2,1-2H3;1-3H,12-14H2,(H,17,18);3H2,1-2H3/b;15-9-;
InChIKeyIWDMWIQKAKIZKD-REQFYHMRSA-N
XLogP2.73
TPSA202.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane with MolForge

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Related Compounds

2-methylpropyl 8-amino-7-fluorotetrazolo[1,5-a]quinoline-4-carboxylate
CID 59696701
ethyl (2Z)-1,7-diamino-2-hydrazinylidenequinoline-3-carboxylate
CID 143027101
ethyl 5-amino-1-(tetrazolo[1,5-a]quinoxalin-4-yl)pyrazole-4-carboxylate
CID 102024151
ethyl 5-methyl-2-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 59822486
ethyl 5-aminotriazolo[1,5-a]quinazoline-3-carboxylate
CID 10848731
ethyl 2-benzoyl-6-oxopyridazino[1,6-a]quinazoline-4-carboxylate
CID 15441886
ethyl 7-methyltetrazolo[1,5-a]quinoline-5-carboxylate
CID 139193980
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 8-fluoro-2-methylquinoline-3-carboxylate
CID 86767447
diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane?
The IUPAC name of (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane (CID 143155964) is (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane.
What is the SMILES notation for (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane?
The canonical SMILES for (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane is CCC.CCOC(=O)c1cc2c(C)cccc2n2nnnc12.N/N=c1/c(C(=O)O)cc2cc(F)c(N)cc2n1N.
What is the InChIKey of (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane?
The InChIKey is IWDMWIQKAKIZKD-REQFYHMRSA-N. The full InChI is InChI=1S/C13H12N4O2.C10H10FN5O2.C3H8/c1-3-19-13(18)10-7-9-8(2)5-4-6-11(9)17-12(10)14-15-16-17;11-6-2-4-1-5(10(17)18)9(15-13)16(14)8(4)3-7(6)12;1-3-2/h4-7H,3H2,1-2H3;1-3H,12-14H2,(H,17,18);3H2,1-2H3/b;15-9-;.
What are the key properties of (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane?
(2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane has a molecular weight of 551.58 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,7-diamino-6-fluoro-2-hydrazinylidenequinoline-3-carboxylic acid;ethyl 6-methyltetrazolo[1,5-a]quinoline-4-carboxylate;propane is sourced from PubChem (CID 143155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).