(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C20H17N5O4 — CID 70647851

IUPAC(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1
InChIInChI=1S/C20H17N5O4/c1-12(26)15-4-2-14(9-21-15)13-3-5-16-18(8-13)28-11-17-19(29-20(27)25(16)17)10-24-7-6-22-23-24/h2-9,17,19H,10-11H2,1H3/t17-,19-/m0/s1
InChIKeyUKOURERHLGTETE-HKUYNNGSSA-N
MW391.39 g/mol
LogP2.33
Rot. Bonds4

About (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 70647851) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID70647851
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1
InChIInChI=1S/C20H17N5O4/c1-12(26)15-4-2-14(9-21-15)13-3-5-16-18(8-13)28-11-17-19(29-20(27)25(16)17)10-24-7-6-22-23-24/h2-9,17,19H,10-11H2,1H3/t17-,19-/m0/s1
InChIKeyUKOURERHLGTETE-HKUYNNGSSA-N
XLogP2.33
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 70647851) is (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1.
What is the InChIKey of (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is UKOURERHLGTETE-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12(26)15-4-2-14(9-21-15)13-3-5-16-18(8-13)28-11-17-19(29-20(27)25(16)17)10-24-7-6-22-23-24/h2-9,17,19H,10-11H2,1H3/t17-,19-/m0/s1.
What are the key properties of (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 391.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-7-(6-acetyl-3-pyridinyl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 70647851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).