methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate

C19H17FN4O2 — CID 23113777

IUPACmethyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3cncnc23)C1c1cccc(F)c1
InChIInChI=1S/C19H17FN4O2/c1-26-18(25)24-9-19(5-6-19)14-15-13(8-21-10-22-15)23-16(14)17(24)11-3-2-4-12(20)7-11/h2-4,7-8,10,17,23H,5-6,9H2,1H3
InChIKeyPRMJVZIJEFTBML-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.30
Rot. Bonds1

About methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate

methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate (PubChem CID 23113777) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate.

Molecular Properties

Compound Namemethyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate
PubChem CID23113777
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Namemethyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate
SMILESCOC(=O)N1CC2(CC2)c2c([nH]c3cncnc23)C1c1cccc(F)c1
InChIInChI=1S/C19H17FN4O2/c1-26-18(25)24-9-19(5-6-19)14-15-13(8-21-10-22-15)23-16(14)17(24)11-3-2-4-12(20)7-11/h2-4,7-8,10,17,23H,5-6,9H2,1H3
InChIKeyPRMJVZIJEFTBML-UHFFFAOYSA-N
XLogP3.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate?
The IUPAC name of methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate (CID 23113777) is methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate.
What is the SMILES notation for methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate?
The canonical SMILES for methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate is COC(=O)N1CC2(CC2)c2c([nH]c3cncnc23)C1c1cccc(F)c1.
What is the InChIKey of methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate?
The InChIKey is PRMJVZIJEFTBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-26-18(25)24-9-19(5-6-19)14-15-13(8-21-10-22-15)23-16(14)17(24)11-3-2-4-12(20)7-11/h2-4,7-8,10,17,23H,5-6,9H2,1H3.
What are the key properties of methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate?
methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(3-fluorophenyl)spiro[3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclopropane]-11-carboxylate is sourced from PubChem (CID 23113777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).