(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C15H26N4O4S — CID 125255984

IUPAC(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCOCCN1CCO[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1
InChIInChI=1S/C15H26N4O4S/c1-17-11-15(16-12-17)24(20,21)19-4-3-13-9-18(5-7-22-2)6-8-23-14(13)10-19/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyQORLSLAJLPJOJE-KGLIPLIRSA-N
MW358.46 g/mol
LogP-0.22
Rot. Bonds5

About (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125255984) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125255984
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCOCCN1CCO[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1
InChIInChI=1S/C15H26N4O4S/c1-17-11-15(16-12-17)24(20,21)19-4-3-13-9-18(5-7-22-2)6-8-23-14(13)10-19/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyQORLSLAJLPJOJE-KGLIPLIRSA-N
XLogP-0.22
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125255984) is (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is COCCN1CCO[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is QORLSLAJLPJOJE-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-17-11-15(16-12-17)24(20,21)19-4-3-13-9-18(5-7-22-2)6-8-23-14(13)10-19/h11-14H,3-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 358.46 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125255984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).