1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C19H26N2O5S — CID 154567854

IUPAC1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2
InChIInChI=1S/C19H26N2O5S/c1-3-19(12-22)11-14-4-7-18(19)21(14)27(24,25)15-5-6-17-16(10-15)20(13(2)23)8-9-26-17/h5-6,10,14,18,22H,3-4,7-9,11-12H2,1-2H3/t14-,18+,19-/m0/s1
InChIKeyVMQUYESKQZINEP-KYNGSXCRSA-N
MW394.49 g/mol
LogP1.75
Rot. Bonds4

About 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 154567854) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID154567854
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2
InChIInChI=1S/C19H26N2O5S/c1-3-19(12-22)11-14-4-7-18(19)21(14)27(24,25)15-5-6-17-16(10-15)20(13(2)23)8-9-26-17/h5-6,10,14,18,22H,3-4,7-9,11-12H2,1-2H3/t14-,18+,19-/m0/s1
InChIKeyVMQUYESKQZINEP-KYNGSXCRSA-N
XLogP1.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 154567854) is 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2.
What is the InChIKey of 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is VMQUYESKQZINEP-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-19(12-22)11-14-4-7-18(19)21(14)27(24,25)15-5-6-17-16(10-15)20(13(2)23)8-9-26-17/h5-6,10,14,18,22H,3-4,7-9,11-12H2,1-2H3/t14-,18+,19-/m0/s1.
What are the key properties of 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 394.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 154567854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).