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

C19H18ClFN6 — CID 136980271

IUPAC3-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6/c20-16-9-14(21)2-1-13(16)10-26-7-4-12(5-8-26)17-18-15-3-6-22-19(15)23-11-27(18)25-24-17/h1-3,6,9,11-12,22H,4-5,7-8,10H2
InChIKeyUQOYPAPLENMZCA-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.78
Rot. Bonds3

About 3-[1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)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 136980271) has the molecular formula C19H18ClFN6 and a molecular weight of 384.85 g/mol. Its IUPAC name is 3-[1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136980271
Molecular FormulaC19H18ClFN6
Molecular Weight384.85 g/mol
Exact Mass384.13
IUPAC Name3-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(Cl)c1
InChIInChI=1S/C19H18ClFN6/c20-16-9-14(21)2-1-13(16)10-26-7-4-12(5-8-26)17-18-15-3-6-22-19(15)23-11-27(18)25-24-17/h1-3,6,9,11-12,22H,4-5,7-8,10H2
InChIKeyUQOYPAPLENMZCA-UHFFFAOYSA-N
XLogP3.78
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136980271) is 3-[1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Fc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(Cl)c1.
What is the InChIKey of 3-[1-[(2-chloro-4-fluorophenyl)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 UQOYPAPLENMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6/c20-16-9-14(21)2-1-13(16)10-26-7-4-12(5-8-26)17-18-15-3-6-22-19(15)23-11-27(18)25-24-17/h1-3,6,9,11-12,22H,4-5,7-8,10H2.
What are the key properties of 3-[1-[(2-chloro-4-fluorophenyl)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-[(2-chloro-4-fluorophenyl)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 384.85 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-4-fluorophenyl)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 136980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).