3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H21FN6O — CID 136980232

IUPAC3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1F
InChIInChI=1S/C20H21FN6O/c1-28-17-3-2-13(10-16(17)21)11-26-8-5-14(6-9-26)18-19-15-4-7-22-20(15)23-12-27(19)25-24-18/h2-4,7,10,12,14,22H,5-6,8-9,11H2,1H3
InChIKeyRKAHZMDQIBZXPH-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.13
Rot. Bonds4

About 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136980232) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980232
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1F
InChIInChI=1S/C20H21FN6O/c1-28-17-3-2-13(10-16(17)21)11-26-8-5-14(6-9-26)18-19-15-4-7-22-20(15)23-12-27(19)25-24-18/h2-4,7,10,12,14,22H,5-6,8-9,11H2,1H3
InChIKeyRKAHZMDQIBZXPH-UHFFFAOYSA-N
XLogP3.13
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980232) is 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1F.
What is the InChIKey of 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is RKAHZMDQIBZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-28-17-3-2-13(10-16(17)21)11-26-8-5-14(6-9-26)18-19-15-4-7-22-20(15)23-12-27(19)25-24-18/h2-4,7,10,12,14,22H,5-6,8-9,11H2,1H3.
What are the key properties of 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 380.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136980232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).