1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone

C19H17FN4O — CID 66872080

IUPAC1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone
SMILESCC(=O)N1C(c2cccc(F)c2)c2[nH]c3ncncc3c2CC12CC2
InChIInChI=1S/C19H17FN4O/c1-11(25)24-17(12-3-2-4-13(20)7-12)16-14(8-19(24)5-6-19)15-9-21-10-22-18(15)23-16/h2-4,7,9-10,17H,5-6,8H2,1H3,(H,21,22,23)
InChIKeyOZZPSXJQNSWFDQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.12
Rot. Bonds1

About 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone

1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone (PubChem CID 66872080) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone
PubChem CID66872080
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone
SMILESCC(=O)N1C(c2cccc(F)c2)c2[nH]c3ncncc3c2CC12CC2
InChIInChI=1S/C19H17FN4O/c1-11(25)24-17(12-3-2-4-13(20)7-12)16-14(8-19(24)5-6-19)15-9-21-10-22-18(15)23-16/h2-4,7,9-10,17H,5-6,8H2,1H3,(H,21,22,23)
InChIKeyOZZPSXJQNSWFDQ-UHFFFAOYSA-N
XLogP3.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-10-(3-fluorophenyl)spiro[3,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-carboxamide
CID 23113722
1-[10-(3-fluorophenyl)-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 66871810
1-[10-(3-fluorophenyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 23113577
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
methyl 6-(3-fluorophenyl)spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,1'-cyclopropane]-5-carboxylate
CID 23113758
1-[7-fluoro-1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanone
CID 11638897
N-[3-(3-fluorophenyl)cyclobutyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 154800554
1-[10-(3-fluorophenyl)-4-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl]ethanone
CID 67253494
5-[(3R,4R)-3-amino-4-(3-fluorophenyl)piperidin-1-yl]quinazoline-8-carboxylic acid
CID 142798648
1-amino-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 53276276
1-[1-(3-fluorophenyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,1'-cyclopropane]-2-yl]ethanethione
CID 87326395
methyl 5-ethyl-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135671841

Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone?
The IUPAC name of 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone (CID 66872080) is 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone.
What is the SMILES notation for 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone?
The canonical SMILES for 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone is CC(=O)N1C(c2cccc(F)c2)c2[nH]c3ncncc3c2CC12CC2.
What is the InChIKey of 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone?
The InChIKey is OZZPSXJQNSWFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-11(25)24-17(12-3-2-4-13(20)7-12)16-14(8-19(24)5-6-19)15-9-21-10-22-18(15)23-16/h2-4,7,9-10,17H,5-6,8H2,1H3,(H,21,22,23).
What are the key properties of 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone?
1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone has a molecular weight of 336.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-fluorophenyl)spiro[4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-12,1'-cyclopropane]-11-yl]ethanone is sourced from PubChem (CID 66872080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).