[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone

C23H23FN4O2 — CID 131679493

IUPAC[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCF)c1
InChIInChI=1S/C23H23FN4O2/c1-30-18-6-2-5-17(15-18)22(29)26-13-9-23(16-26)20-8-4-12-27(20)21-19(7-3-11-25-21)28(23)14-10-24/h2-8,11-12,15H,9-10,13-14,16H2,1H3
InChIKeyMNMHTPNSTBOIAB-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.41
Rot. Bonds4

About [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone

[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone (PubChem CID 131679493) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone
PubChem CID131679493
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCF)c1
InChIInChI=1S/C23H23FN4O2/c1-30-18-6-2-5-17(15-18)22(29)26-13-9-23(16-26)20-8-4-12-27(20)21-19(7-3-11-25-21)28(23)14-10-24/h2-8,11-12,15H,9-10,13-14,16H2,1H3
InChIKeyMNMHTPNSTBOIAB-UHFFFAOYSA-N
XLogP3.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155866937
2,3-dihydro-1-benzofuran-5-yl-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone
CID 131679331
1-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-2-phenoxyethanone
CID 131679358
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155867496
(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 131682289
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155867503
[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(6-methyl-2-pyridinyl)methanone
CID 131679370
cyclopentyl-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867237
cyclobutyl-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867287
cyclobutyl-[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone
CID 131679371
1-(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155868282
[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171693295

Frequently Asked Questions

What is the IUPAC name of [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone (CID 131679493) is [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC3(C2)c2cccn2-c2ncccc2N3CCF)c1.
What is the InChIKey of [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone?
The InChIKey is MNMHTPNSTBOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-30-18-6-2-5-17(15-18)22(29)26-13-9-23(16-26)20-8-4-12-27(20)21-19(7-3-11-25-21)28(23)14-10-24/h2-8,11-12,15H,9-10,13-14,16H2,1H3.
What are the key properties of [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone?
[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone has a molecular weight of 406.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 131679493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).