[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C27H30FN3O2 — CID 124961484

IUPAC[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C27H30FN3O2/c28-23-5-2-1-4-22(23)27(9-14-33-15-10-27)26(32)31-20-7-8-21(31)17-19(16-20)18-24-25-6-3-12-30(25)13-11-29-24/h1-6,11-13,19-21H,7-10,14-18H2/t20-,21-/m0/s1
InChIKeyHBXCZZJFZPKAFU-SFTDATJTSA-N
MW447.55 g/mol
LogP4.53
Rot. Bonds4

About [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 124961484) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID124961484
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2)C1(c2ccccc2F)CCOCC1
InChIInChI=1S/C27H30FN3O2/c28-23-5-2-1-4-22(23)27(9-14-33-15-10-27)26(32)31-20-7-8-21(31)17-19(16-20)18-24-25-6-3-12-30(25)13-11-29-24/h1-6,11-13,19-21H,7-10,14-18H2/t20-,21-/m0/s1
InChIKeyHBXCZZJFZPKAFU-SFTDATJTSA-N
XLogP4.53
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 124961484) is [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1[C@H]2CC[C@H]1CC(Cc1nccn3cccc13)C2)C1(c2ccccc2F)CCOCC1.
What is the InChIKey of [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HBXCZZJFZPKAFU-SFTDATJTSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-23-5-2-1-4-22(23)27(9-14-33-15-10-27)26(32)31-20-7-8-21(31)17-19(16-20)18-24-25-6-3-12-30(25)13-11-29-24/h1-6,11-13,19-21H,7-10,14-18H2/t20-,21-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 447.55 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)oxan-4-yl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 124961484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).