8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane

C23H20F2N6O — CID 156524955

IUPAC8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESFc1cccc(F)c1C#Cc1[nH]nc2nc(N3CCC4(CCOC4)CC3)n3ccnc3c12
InChIInChI=1S/C23H20F2N6O/c24-16-2-1-3-17(25)15(16)4-5-18-19-20(29-28-18)27-22(31-12-9-26-21(19)31)30-10-6-23(7-11-30)8-13-32-14-23/h1-3,9,12H,6-8,10-11,13-14H2,(H,28,29)
InChIKeyUTPZFAVXHBNFTP-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.29
Rot. Bonds1

About 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane

8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane (PubChem CID 156524955) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane
PubChem CID156524955
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane
SMILESFc1cccc(F)c1C#Cc1[nH]nc2nc(N3CCC4(CCOC4)CC3)n3ccnc3c12
InChIInChI=1S/C23H20F2N6O/c24-16-2-1-3-17(25)15(16)4-5-18-19-20(29-28-18)27-22(31-12-9-26-21(19)31)30-10-6-23(7-11-30)8-13-32-14-23/h1-3,9,12H,6-8,10-11,13-14H2,(H,28,29)
InChIKeyUTPZFAVXHBNFTP-UHFFFAOYSA-N
XLogP3.29
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane (CID 156524955) is 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane is Fc1cccc(F)c1C#Cc1[nH]nc2nc(N3CCC4(CCOC4)CC3)n3ccnc3c12.
What is the InChIKey of 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is UTPZFAVXHBNFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c24-16-2-1-3-17(25)15(16)4-5-18-19-20(29-28-18)27-22(31-12-9-26-21(19)31)30-10-6-23(7-11-30)8-13-32-14-23/h1-3,9,12H,6-8,10-11,13-14H2,(H,28,29).
What are the key properties of 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane?
8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 434.45 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[12-[2-(2,6-difluorophenyl)ethynyl]-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 156524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).