(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H23N3O4S — CID 97420203

IUPAC(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C15H23N3O4S/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14/h2-4,9,13,15H,5-8,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyOUMUQYZCANQZPS-DZGCQCFKSA-N
MW341.43 g/mol
LogP0.05
Rot. Bonds5

About (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420203) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420203
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C15H23N3O4S/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14/h2-4,9,13,15H,5-8,10-12H2,1H3/t13-,15+/m0/s1
InChIKeyOUMUQYZCANQZPS-DZGCQCFKSA-N
XLogP0.05
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420203) is (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COCCN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is OUMUQYZCANQZPS-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-21-7-5-17-6-8-22-15-12-18(11-13(15)10-17)23(19,20)14-3-2-4-16-9-14/h2-4,9,13,15H,5-8,10-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 341.43 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).