[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane

C23H22FN6P — CID 175614766

IUPAC[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane
SMILESC#CC1CCN(c2cc3c(cn2)NC(c2c(F)cccc2P)=Nc2c-3n[nH]c2C)CC1
InChIInChI=1S/C23H22FN6P/c1-3-14-7-9-30(10-8-14)19-11-15-17(12-25-19)26-23(20-16(24)5-4-6-18(20)31)27-21-13(2)28-29-22(15)21/h1,4-6,11-12,14H,7-10,31H2,2H3,(H,26,27)(H,28,29)
InChIKeyWOLASXPMLUBZBW-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.77
Rot. Bonds2

About [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane

[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane (PubChem CID 175614766) has the molecular formula C23H22FN6P and a molecular weight of 432.44 g/mol. Its IUPAC name is [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane.

Molecular Properties

Compound Name[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane
PubChem CID175614766
Molecular FormulaC23H22FN6P
Molecular Weight432.44 g/mol
Exact Mass432.16
IUPAC Name[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane
SMILESC#CC1CCN(c2cc3c(cn2)NC(c2c(F)cccc2P)=Nc2c-3n[nH]c2C)CC1
InChIInChI=1S/C23H22FN6P/c1-3-14-7-9-30(10-8-14)19-11-15-17(12-25-19)26-23(20-16(24)5-4-6-18(20)31)27-21-13(2)28-29-22(15)21/h1,4-6,11-12,14H,7-10,31H2,2H3,(H,26,27)(H,28,29)
InChIKeyWOLASXPMLUBZBW-UHFFFAOYSA-N
XLogP3.77
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane?
The IUPAC name of [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane (CID 175614766) is [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane.
What is the SMILES notation for [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane?
The canonical SMILES for [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane is C#CC1CCN(c2cc3c(cn2)NC(c2c(F)cccc2P)=Nc2c-3n[nH]c2C)CC1.
What is the InChIKey of [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane?
The InChIKey is WOLASXPMLUBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN6P/c1-3-14-7-9-30(10-8-14)19-11-15-17(12-25-19)26-23(20-16(24)5-4-6-18(20)31)27-21-13(2)28-29-22(15)21/h1,4-6,11-12,14H,7-10,31H2,2H3,(H,26,27)(H,28,29).
What are the key properties of [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane?
[2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane has a molecular weight of 432.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[13-(4-ethynylpiperidin-1-yl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-8-yl]-3-fluorophenyl]phosphane is sourced from PubChem (CID 175614766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).