1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C20H18N6O3S — CID 16584762

IUPAC1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21
InChIInChI=1S/C20H18N6O3S/c1-24-16-10-6-4-8-14(16)20(18(24)28)26(15-9-5-3-7-13(15)11-29-20)17(27)12-30-19-21-22-23-25(19)2/h3-10H,11-12H2,1-2H3
InChIKeyAOTBHXMGCGTQQA-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.70
Rot. Bonds3

About 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584762) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584762
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21
InChIInChI=1S/C20H18N6O3S/c1-24-16-10-6-4-8-14(16)20(18(24)28)26(15-9-5-3-7-13(15)11-29-20)17(27)12-30-19-21-22-23-25(19)2/h3-10H,11-12H2,1-2H3
InChIKeyAOTBHXMGCGTQQA-UHFFFAOYSA-N
XLogP1.70
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584762) is 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2nnnn2C)c2ccccc21.
What is the InChIKey of 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is AOTBHXMGCGTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-24-16-10-6-4-8-14(16)20(18(24)28)26(15-9-5-3-7-13(15)11-29-20)17(27)12-30-19-21-22-23-25(19)2/h3-10H,11-12H2,1-2H3.
What are the key properties of 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 422.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).