3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C40H45FN6O3 — CID 162765984

IUPAC3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1C2CCC1CNC2)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C40H45FN6O3/c41-35-31(33-18-29(48)17-24-5-1-2-6-30(24)33)11-12-32-36(35)43-39(50-23-40-13-3-15-46(40)16-4-14-40)44-37(32)45-21-27-9-10-28(22-45)47(27)38(49)34-25-7-8-26(34)20-42-19-25/h1-2,5-6,11-12,17-18,25-28,34,42,48H,3-4,7-10,13-16,19-23H2
InChIKeyZLVKBOXUOGPAAN-UHFFFAOYSA-N
MW676.84 g/mol
LogP5.73
Rot. Bonds6

About 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 162765984) has the molecular formula C40H45FN6O3 and a molecular weight of 676.84 g/mol. Its IUPAC name is 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID162765984
Molecular FormulaC40H45FN6O3
Molecular Weight676.84 g/mol
Exact Mass676.35
IUPAC Name3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1C2CCC1CNC2)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C40H45FN6O3/c41-35-31(33-18-29(48)17-24-5-1-2-6-30(24)33)11-12-32-36(35)43-39(50-23-40-13-3-15-46(40)16-4-14-40)44-37(32)45-21-27-9-10-28(22-45)47(27)38(49)34-25-7-8-26(34)20-42-19-25/h1-2,5-6,11-12,17-18,25-28,34,42,48H,3-4,7-10,13-16,19-23H2
InChIKeyZLVKBOXUOGPAAN-UHFFFAOYSA-N
XLogP5.73
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

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
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 165163004
US11453683, Example 109
CID 156124696
US11453683, Example 434
CID 156125356
US20230339981, Example 138
CID 169314943
US20230339981, Example 97
CID 169314989
US20230339981, Example 163
CID 169314990
US20230339981, Example 24
CID 169315002
US20230339981, Example 27
CID 169315008
US20230339981, Example 64
CID 169315074
US20230339981, Example 22
CID 169315126
US20230339981, Example 204
CID 169315153

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 162765984) is 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1C2CCC1CNC2)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2.
What is the InChIKey of 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZLVKBOXUOGPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN6O3/c41-35-31(33-18-29(48)17-24-5-1-2-6-30(24)33)11-12-32-36(35)43-39(50-23-40-13-3-15-46(40)16-4-14-40)44-37(32)45-21-27-9-10-28(22-45)47(27)38(49)34-25-7-8-26(34)20-42-19-25/h1-2,5-6,11-12,17-18,25-28,34,42,48H,3-4,7-10,13-16,19-23H2.
What are the key properties of 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 676.84 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.2.1]octan-8-yl-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 162765984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).