lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen

C39H54F2LiN5O4 — CID 159734084

IUPAClithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen
SMILESC.CCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.[CH2-]CCC.[H][H].[Li+]
InChIInChI=1S/C15H15FN2O.C11H10FNO.C8H14N2O2.C4H9.CH4.Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-3-11-8(12-4-2)10-6-5-9-7-10;1-3-4-2;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;5-8H,3-4H2,1-2H3;1,3-4H2,2H3;1H4;;1H/q;;;-1;;+1;
InChIKeyMOVQMQXBWATGLJ-UHFFFAOYSA-N
MW701.83 g/mol
LogP6.40
Rot. Bonds11

About lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen

lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen (PubChem CID 159734084) has the molecular formula C39H54F2LiN5O4 and a molecular weight of 701.83 g/mol. Its IUPAC name is lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen.

Molecular Properties

Compound Namelithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen
PubChem CID159734084
Molecular FormulaC39H54F2LiN5O4
Molecular Weight701.83 g/mol
Exact Mass701.43
IUPAC Namelithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen
SMILESC.CCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.[CH2-]CCC.[H][H].[Li+]
InChIInChI=1S/C15H15FN2O.C11H10FNO.C8H14N2O2.C4H9.CH4.Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-3-11-8(12-4-2)10-6-5-9-7-10;1-3-4-2;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;5-8H,3-4H2,1-2H3;1,3-4H2,2H3;1H4;;1H/q;;;-1;;+1;
InChIKeyMOVQMQXBWATGLJ-UHFFFAOYSA-N
XLogP6.40
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen with MolForge

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Related Compounds

Methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol
CID 157226890
Methane;methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol
CID 158845083
ethane;imidazo[1,5-a]pyridine-6-carbaldehyde;imidazo[1,5-a]pyridine-6-carboxylic acid;methanol;N-methoxy-N-methylimidazo[1,5-a]pyridine-6-carboxamide;oxolane;hydrochloride
CID 157188994
Imidazo[1,5-a]pyridine-8-carbaldehyde;imidazo[1,5-a]pyridin-8-ylmethanol
CID 157759103
dilithium;8-bromo-1-ethyl-5-fluoroindolizine;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methyl formate;molecular hydrogen
CID 158981834
Lithium;alumane;ethyl imidazo[1,5-a]pyridine-8-carboxylate;hydride;imidazo[1,5-a]pyridin-8-ylmethanol;oxolane
CID 160989993

Frequently Asked Questions

What is the IUPAC name of lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen?
The IUPAC name of lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen (CID 159734084) is lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen.
What is the SMILES notation for lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen?
The canonical SMILES for lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen is C.CCOC(OCC)n1ccnc1.CCc1ccn2c(F)ccc(C(O)C3=NC=CC3)c12.CCc1ccn2c(F)ccc(C=O)c12.[CH2-]CCC.[H][H].[Li+].
What is the InChIKey of lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen?
The InChIKey is MOVQMQXBWATGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O.C11H10FNO.C8H14N2O2.C4H9.CH4.Li.H2/c1-2-10-7-9-18-13(16)6-5-11(14(10)18)15(19)12-4-3-8-17-12;1-2-8-5-6-13-10(12)4-3-9(7-14)11(8)13;1-3-11-8(12-4-2)10-6-5-9-7-10;1-3-4-2;;;/h3,5-9,15,19H,2,4H2,1H3;3-7H,2H2,1H3;5-8H,3-4H2,1-2H3;1,3-4H2,2H3;1H4;;1H/q;;;-1;;+1;.
What are the key properties of lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen?
lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen has a molecular weight of 701.83 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;1-(diethoxymethyl)imidazole;1-ethyl-5-fluoroindolizine-8-carbaldehyde;(1-ethyl-5-fluoroindolizin-8-yl)-(3H-pyrrol-2-yl)methanol;methane;molecular hydrogen is sourced from PubChem (CID 159734084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).