8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C22H22FN3OS — CID 90666001

IUPAC8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESFc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H22FN3OS/c23-18-5-3-16(4-6-18)14-25-11-7-17(8-12-25)15-27-21-20-2-1-10-26(20)22-19(24-21)9-13-28-22/h1-6,9-10,13,17H,7-8,11-12,14-15H2
InChIKeyFZZGQDRQZRMWAY-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.98
Rot. Bonds5

About 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 90666001) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID90666001
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESFc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C22H22FN3OS/c23-18-5-3-16(4-6-18)14-25-11-7-17(8-12-25)15-27-21-20-2-1-10-26(20)22-19(24-21)9-13-28-22/h1-6,9-10,13,17H,7-8,11-12,14-15H2
InChIKeyFZZGQDRQZRMWAY-UHFFFAOYSA-N
XLogP4.98
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 90666001) is 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Fc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is FZZGQDRQZRMWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c23-18-5-3-16(4-6-18)14-25-11-7-17(8-12-25)15-27-21-20-2-1-10-26(20)22-19(24-21)9-13-28-22/h1-6,9-10,13,17H,7-8,11-12,14-15H2.
What are the key properties of 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 395.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 90666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).