1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone

C23H21N5O2 — CID 26318733

IUPAC1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C23H21N5O2/c29-21(14-28-16-24-15-25-28)27-12-11-20-19(13-27)23(26-30-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,22H,11-14H2
InChIKeyBJRDQYMIDMXNTD-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.03
Rot. Bonds5

About 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 26318733) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID26318733
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C23H21N5O2/c29-21(14-28-16-24-15-25-28)27-12-11-20-19(13-27)23(26-30-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,22H,11-14H2
InChIKeyBJRDQYMIDMXNTD-UHFFFAOYSA-N
XLogP3.03
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 26318733) is 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is BJRDQYMIDMXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c29-21(14-28-16-24-15-25-28)27-12-11-20-19(13-27)23(26-30-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,22H,11-14H2.
What are the key properties of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 399.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 26318733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).