5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one

C34H34F3N7O4 — CID 164922498

IUPAC5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one
SMILESCN1CC2C(CC3(COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7ccc(F)c(F)c67)c(F)c5n4)CCCN23)OC1=O
InChIInChI=1S/C34H34F3N7O4/c1-42-15-24-25(48-33(42)46)11-34(7-2-8-44(24)34)16-47-32-40-30-22(31(41-32)43-13-18-4-5-19(14-43)39-18)12-38-29(28(30)37)21-10-20(45)9-17-3-6-23(35)27(36)26(17)21/h3,6,9-10,12,18-19,24-25,39,45H,2,4-5,7-8,11,13-16H2,1H3
InChIKeyDRLYTANPCXVUAK-UHFFFAOYSA-N
MW661.69 g/mol
LogP4.34
Rot. Bonds5

About 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one

5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one (PubChem CID 164922498) has the molecular formula C34H34F3N7O4 and a molecular weight of 661.69 g/mol. Its IUPAC name is 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one.

Molecular Properties

Compound Name5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one
PubChem CID164922498
Molecular FormulaC34H34F3N7O4
Molecular Weight661.69 g/mol
Exact Mass661.26
IUPAC Name5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one
SMILESCN1CC2C(CC3(COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7ccc(F)c(F)c67)c(F)c5n4)CCCN23)OC1=O
InChIInChI=1S/C34H34F3N7O4/c1-42-15-24-25(48-33(42)46)11-34(7-2-8-44(24)34)16-47-32-40-30-22(31(41-32)43-13-18-4-5-19(14-43)39-18)12-38-29(28(30)37)21-10-20(45)9-17-3-6-23(35)27(36)26(17)21/h3,6,9-10,12,18-19,24-25,39,45H,2,4-5,7-8,11,13-16H2,1H3
InChIKeyDRLYTANPCXVUAK-UHFFFAOYSA-N
XLogP4.34
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one?
The IUPAC name of 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one (CID 164922498) is 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one.
What is the SMILES notation for 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one?
The canonical SMILES for 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one is CN1CC2C(CC3(COc4nc(N5CC6CCC(C5)N6)c5cnc(-c6cc(O)cc7ccc(F)c(F)c67)c(F)c5n4)CCCN23)OC1=O.
What is the InChIKey of 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one?
The InChIKey is DRLYTANPCXVUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O4/c1-42-15-24-25(48-33(42)46)11-34(7-2-8-44(24)34)16-47-32-40-30-22(31(41-32)43-13-18-4-5-19(14-43)39-18)12-38-29(28(30)37)21-10-20(45)9-17-3-6-23(35)27(36)26(17)21/h3,6,9-10,12,18-19,24-25,39,45H,2,4-5,7-8,11,13-16H2,1H3.
What are the key properties of 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one?
5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one has a molecular weight of 661.69 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methyl-4a,5,6,7,8,9a-hexahydro-1H-[1,3]oxazino[6,5-b]pyrrolizin-3-one is sourced from PubChem (CID 164922498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).