(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C21H17N7O4 — CID 67987075

IUPAC(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COc5ccon5)OC(=O)N43)cn2)n1
InChIInChI=1S/C21H17N7O4/c1-27-24-20(23-26-27)15-4-2-13(10-22-15)12-3-5-16-14(8-12)9-17-18(32-21(29)28(16)17)11-30-19-6-7-31-25-19/h2-8,10,17-18H,9,11H2,1H3/t17-,18-/m0/s1
InChIKeyRSPCIUIMUPTATA-ROUUACIJSA-N
MW431.41 g/mol
LogP2.26
Rot. Bonds5

About (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 67987075) has the molecular formula C21H17N7O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID67987075
Molecular FormulaC21H17N7O4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
SMILESCn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COc5ccon5)OC(=O)N43)cn2)n1
InChIInChI=1S/C21H17N7O4/c1-27-24-20(23-26-27)15-4-2-13(10-22-15)12-3-5-16-14(8-12)9-17-18(32-21(29)28(16)17)11-30-19-6-7-31-25-19/h2-8,10,17-18H,9,11H2,1H3/t17-,18-/m0/s1
InChIKeyRSPCIUIMUPTATA-ROUUACIJSA-N
XLogP2.26
TPSA121.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91162427
sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
CID 59243409
(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
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
CID 70908382
3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91524182
[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 67987084
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241465
3-(dimethylphosphoryloxymethyl)-6-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91234256
N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
(3aS)-7-fluoro-6-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 145470991
N-[[(3S,3aS)-7-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,9-dihydro-3H-[1,3]oxazolo[4,3-b][1,3]benzoxazin-3-yl]methyl]acetamide
CID 175956600

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 67987075) is (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is Cn1nnc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COc5ccon5)OC(=O)N43)cn2)n1.
What is the InChIKey of (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is RSPCIUIMUPTATA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H17N7O4/c1-27-24-20(23-26-27)15-4-2-13(10-22-15)12-3-5-16-14(8-12)9-17-18(32-21(29)28(16)17)11-30-19-6-7-31-25-19/h2-8,10,17-18H,9,11H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?
(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 431.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 67987075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).