(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C13H21N3OS — CID 125186441

IUPAC(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1csc(CN2C[C@H]3CN(C)CCO[C@@H]3C2)n1
InChIInChI=1S/C13H21N3OS/c1-10-9-18-13(14-10)8-16-6-11-5-15(2)3-4-17-12(11)7-16/h9,11-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyQAOPLPAICRUOTA-VXGBXAGGSA-N
MW267.40 g/mol
LogP1.21
Rot. Bonds2

About (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 125186441) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID125186441
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1csc(CN2C[C@H]3CN(C)CCO[C@@H]3C2)n1
InChIInChI=1S/C13H21N3OS/c1-10-9-18-13(14-10)8-16-6-11-5-15(2)3-4-17-12(11)7-16/h9,11-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyQAOPLPAICRUOTA-VXGBXAGGSA-N
XLogP1.21
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-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,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 125186441) is (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1csc(CN2C[C@H]3CN(C)CCO[C@@H]3C2)n1.
What is the InChIKey of (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is QAOPLPAICRUOTA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10-9-18-13(14-10)8-16-6-11-5-15(2)3-4-17-12(11)7-16/h9,11-12H,3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 267.40 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-4-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 125186441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).