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

C18H28N2O3S — CID 125259680

IUPAC(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCC(C)N1CCO[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C18H28N2O3S/c1-15(2)19-10-11-23-18-13-20(9-8-17(18)12-19)24(21,22)14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyYZMJHQZZGGTLBI-MSOLQXFVSA-N
MW352.50 g/mol
LogP1.95
Rot. Bonds4

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

(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125259680) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125259680
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCC(C)N1CCO[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C18H28N2O3S/c1-15(2)19-10-11-23-18-13-20(9-8-17(18)12-19)24(21,22)14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyYZMJHQZZGGTLBI-MSOLQXFVSA-N
XLogP1.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125182074
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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125259680) is (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is CC(C)N1CCO[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is YZMJHQZZGGTLBI-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-15(2)19-10-11-23-18-13-20(9-8-17(18)12-19)24(21,22)14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 352.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125259680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).