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

C21H25FN4O — CID 131679220

IUPAC(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone
SMILESCCCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CC(F)C1)C2
InChIInChI=1S/C21H25FN4O/c1-2-9-26-17-5-3-8-23-19(17)25-10-4-6-18(25)21(26)7-11-24(14-21)20(27)15-12-16(22)13-15/h3-6,8,10,15-16H,2,7,9,11-14H2,1H3
InChIKeyQFLMKACPVHUKKS-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.28
Rot. Bonds3

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

(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone (PubChem CID 131679220) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone
PubChem CID131679220
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone
SMILESCCCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CC(F)C1)C2
InChIInChI=1S/C21H25FN4O/c1-2-9-26-17-5-3-8-23-19(17)25-10-4-6-18(25)21(26)7-11-24(14-21)20(27)15-12-16(22)13-15/h3-6,8,10,15-16H,2,7,9,11-14H2,1H3
InChIKeyQFLMKACPVHUKKS-UHFFFAOYSA-N
XLogP3.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[1'-(3-hydroxycyclobutanecarbonyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N-propan-2-ylacetamide
CID 131682764
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
[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]-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131679391
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
2-ethoxy-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]ethanone;2,2,2-trifluoroacetic acid
CID 155867556
[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]-pyrazin-2-ylmethanone
CID 131679384
2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone
CID 131682410
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-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
(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

Frequently Asked Questions

What is the IUPAC name of (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone?
The IUPAC name of (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone (CID 131679220) is (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone.
What is the SMILES notation for (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone?
The canonical SMILES for (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone is CCCN1c2cccnc2-n2cccc2C12CCN(C(=O)C1CC(F)C1)C2.
What is the InChIKey of (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone?
The InChIKey is QFLMKACPVHUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-2-9-26-17-5-3-8-23-19(17)25-10-4-6-18(25)21(26)7-11-24(14-21)20(27)15-12-16(22)13-15/h3-6,8,10,15-16H,2,7,9,11-14H2,1H3.
What are the key properties of (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone?
(3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone has a molecular weight of 368.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclobutyl)-(8-propylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)methanone is sourced from PubChem (CID 131679220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).