2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone

C26H22FN3O2 — CID 58110468

IUPAC2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H22FN3O2/c1-17-11-13-30(26-29-23-4-2-3-5-25(23)32-26)16-21(17)19-8-6-18(7-9-19)14-24(31)20-10-12-28-15-22(20)27/h2-10,12,15H,11,13-14,16H2,1H3
InChIKeyCQRQRBGZYZCGDZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.47
Rot. Bonds5

About 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone

2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone (PubChem CID 58110468) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone
PubChem CID58110468
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H22FN3O2/c1-17-11-13-30(26-29-23-4-2-3-5-25(23)32-26)16-21(17)19-8-6-18(7-9-19)14-24(31)20-10-12-28-15-22(20)27/h2-10,12,15H,11,13-14,16H2,1H3
InChIKeyCQRQRBGZYZCGDZ-UHFFFAOYSA-N
XLogP5.47
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone?
The IUPAC name of 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone (CID 58110468) is 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone?
The canonical SMILES for 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone is CC1=C(c2ccc(CC(=O)c3ccncc3F)cc2)CN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone?
The InChIKey is CQRQRBGZYZCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-17-11-13-30(26-29-23-4-2-3-5-25(23)32-26)16-21(17)19-8-6-18(7-9-19)14-24(31)20-10-12-28-15-22(20)27/h2-10,12,15H,11,13-14,16H2,1H3.
What are the key properties of 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone?
2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone has a molecular weight of 427.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-benzoxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 58110468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).