[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone

C26H27F2N5O3 — CID 129030391

IUPAC[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)N1CC(O)C1
InChIInChI=1S/C26H27F2N5O3/c27-17-10-18(28)12-19(11-17)33-3-1-2-23(33)21-8-16(26(35)32-14-20(34)15-32)9-22-25(21)30-24(13-29-22)31-4-6-36-7-5-31/h8-13,20,23,34H,1-7,14-15H2
InChIKeyJSWNMDBGZQHYJY-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.90
Rot. Bonds4

About [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone

[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 129030391) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID129030391
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)N1CC(O)C1
InChIInChI=1S/C26H27F2N5O3/c27-17-10-18(28)12-19(11-17)33-3-1-2-23(33)21-8-16(26(35)32-14-20(34)15-32)9-22-25(21)30-24(13-29-22)31-4-6-36-7-5-31/h8-13,20,23,34H,1-7,14-15H2
InChIKeyJSWNMDBGZQHYJY-UHFFFAOYSA-N
XLogP2.90
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 129030391) is [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1)N1CC(O)C1.
What is the InChIKey of [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is JSWNMDBGZQHYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c27-17-10-18(28)12-19(11-17)33-3-1-2-23(33)21-8-16(26(35)32-14-20(34)15-32)9-22-25(21)30-24(13-29-22)31-4-6-36-7-5-31/h8-13,20,23,34H,1-7,14-15H2.
What are the key properties of [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone?
[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 495.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 129030391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).