8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C31H31FN6O3 — CID 166628526

IUPAC8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCN12
InChIInChI=1S/C31H31FN6O3/c32-26-27(23-13-21(39)12-18-4-1-2-5-22(18)23)33-14-24-28(26)35-30(36-29(24)37-15-19-6-7-20(16-37)34-19)41-17-31-9-3-11-38(31)25(40)8-10-31/h1-2,4-5,12-14,19-20,34,39H,3,6-11,15-17H2
InChIKeyFTWYJYVSHVAPGY-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.16
Rot. Bonds5

About 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 166628526) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID166628526
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCN12
InChIInChI=1S/C31H31FN6O3/c32-26-27(23-13-21(39)12-18-4-1-2-5-22(18)23)33-14-24-28(26)35-30(36-29(24)37-15-19-6-7-20(16-37)34-19)41-17-31-9-3-11-38(31)25(40)8-10-31/h1-2,4-5,12-14,19-20,34,39H,3,6-11,15-17H2
InChIKeyFTWYJYVSHVAPGY-UHFFFAOYSA-N
XLogP4.16
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 166628526) is 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is O=C1CCC2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCN12.
What is the InChIKey of 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is FTWYJYVSHVAPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c32-26-27(23-13-21(39)12-18-4-1-2-5-22(18)23)33-14-24-28(26)35-30(36-29(24)37-15-19-6-7-20(16-37)34-19)41-17-31-9-3-11-38(31)25(40)8-10-31/h1-2,4-5,12-14,19-20,34,39H,3,6-11,15-17H2.
What are the key properties of 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 554.63 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 166628526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).