(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C20H15N7O4 — CID 71064240

About (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 71064240) has the molecular formula C20H15N7O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

• Compound Name: (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• PubChem CID: 71064240
• Molecular Formula: C20H15N7O4
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.12
• IUPAC Name: (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• SMILES: O=C1OC(COc2ccon2)[C@@H]2Cc3cc(-c4ccc(-n5cnnn5)nc4)ccc3N12
• InChI: InChI=1S/C20H15N7O4/c28-20-27-15-3-1-12(13-2-4-18(21-9-13)26-11-22-24-25-26)7-14(15)8-16(27)17(31-20)10-29-19-5-6-30-23-19/h1-7,9,11,16-17H,8,10H2/t16-,17?/m0/s1
• InChIKey: VXUIHJIPYVEJGM-BHWOMJMDSA-N
• XLogP: 2.04
• TPSA: 121.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The IUPAC name of (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 71064240) is (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

What is the SMILES notation for (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The canonical SMILES for (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OC(COc2ccon2)[C@@H]2Cc3cc(-c4ccc(-n5cnnn5)nc4)ccc3N12.

What is the InChIKey of (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The InChIKey is VXUIHJIPYVEJGM-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H15N7O4/c28-20-27-15-3-1-12(13-2-4-18(21-9-13)26-11-22-24-25-26)7-14(15)8-16(27)17(31-20)10-29-19-5-6-30-23-19/h1-7,9,11,16-17H,8,10H2/t16-,17?/m0/s1.

What are the key properties of (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

(3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 417.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3-(1,2-oxazol-3-yloxymethyl)-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 71064240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).