azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

C36H36F2N8O2 — CID 164535330

IUPACazetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCC1
InChIInChI=1S/C36H36F2N8O2/c37-27-10-2-8-23-7-1-9-25(29(23)27)31-30(38)32-26(20-39-31)33(41-35(40-32)48-22-36-11-3-16-45(36)17-4-12-36)44-15-6-18-46-24(21-44)19-28(42-46)34(47)43-13-5-14-43/h1-2,7-10,19-20H,3-6,11-18,21-22H2
InChIKeyXIULJVVJPIZIOI-UHFFFAOYSA-N
MW650.73 g/mol
LogP5.58
Rot. Bonds6

About azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone

azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (PubChem CID 164535330) has the molecular formula C36H36F2N8O2 and a molecular weight of 650.73 g/mol. Its IUPAC name is azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
PubChem CID164535330
Molecular FormulaC36H36F2N8O2
Molecular Weight650.73 g/mol
Exact Mass650.29
IUPAC Nameazetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCC1
InChIInChI=1S/C36H36F2N8O2/c37-27-10-2-8-23-7-1-9-25(29(23)27)31-30(38)32-26(20-39-31)33(41-35(40-32)48-22-36-11-3-16-45(36)17-4-12-36)44-15-6-18-46-24(21-44)19-28(42-46)34(47)43-13-5-14-43/h1-2,7-10,19-20H,3-6,11-18,21-22H2
InChIKeyXIULJVVJPIZIOI-UHFFFAOYSA-N
XLogP5.58
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone (CID 164535330) is azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is O=C(c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2)N1CCC1.
What is the InChIKey of azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
The InChIKey is XIULJVVJPIZIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O2/c37-27-10-2-8-23-7-1-9-25(29(23)27)31-30(38)32-26(20-39-31)33(41-35(40-32)48-22-36-11-3-16-45(36)17-4-12-36)44-15-6-18-46-24(21-44)19-28(42-46)34(47)43-13-5-14-43/h1-2,7-10,19-20H,3-6,11-18,21-22H2.
What are the key properties of azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone?
azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone has a molecular weight of 650.73 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 164535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).