4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline

C18H17FN6 — CID 137100462

IUPAC4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline
SMILESFc1ccc(NC2CCC(c3nnc4cnc5[nH]ccc5n34)C2)cc1
InChIInChI=1S/C18H17FN6/c19-12-2-5-13(6-3-12)22-14-4-1-11(9-14)18-24-23-16-10-21-17-15(25(16)18)7-8-20-17/h2-3,5-8,10-11,14,20,22H,1,4,9H2
InChIKeyPSTHJOFPEKNTGH-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.49
Rot. Bonds3

About 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline

4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline (PubChem CID 137100462) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline
PubChem CID137100462
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline
SMILESFc1ccc(NC2CCC(c3nnc4cnc5[nH]ccc5n34)C2)cc1
InChIInChI=1S/C18H17FN6/c19-12-2-5-13(6-3-12)22-14-4-1-11(9-14)18-24-23-16-10-21-17-15(25(16)18)7-8-20-17/h2-3,5-8,10-11,14,20,22H,1,4,9H2
InChIKeyPSTHJOFPEKNTGH-UHFFFAOYSA-N
XLogP3.49
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline?
The IUPAC name of 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline (CID 137100462) is 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline.
What is the SMILES notation for 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline?
The canonical SMILES for 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline is Fc1ccc(NC2CCC(c3nnc4cnc5[nH]ccc5n34)C2)cc1.
What is the InChIKey of 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline?
The InChIKey is PSTHJOFPEKNTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6/c19-12-2-5-13(6-3-12)22-14-4-1-11(9-14)18-24-23-16-10-21-17-15(25(16)18)7-8-20-17/h2-3,5-8,10-11,14,20,22H,1,4,9H2.
What are the key properties of 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline?
4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline has a molecular weight of 336.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline is sourced from PubChem (CID 137100462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).