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

C14H22N2OS — CID 124814911

IUPAC(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccsc1CN1C[C@H]2CN(C)CCO[C@H]2C1
InChIInChI=1S/C14H22N2OS/c1-11-3-6-18-14(11)10-16-8-12-7-15(2)4-5-17-13(12)9-16/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyDAOYOOKIJCIVBU-OLZOCXBDSA-N
MW266.41 g/mol
LogP1.82
Rot. Bonds2

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

(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 124814911) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID124814911
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccsc1CN1C[C@H]2CN(C)CCO[C@H]2C1
InChIInChI=1S/C14H22N2OS/c1-11-3-6-18-14(11)10-16-8-12-7-15(2)4-5-17-13(12)9-16/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyDAOYOOKIJCIVBU-OLZOCXBDSA-N
XLogP1.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,8aR)-4-methyl-7-[(3-methylthiophen-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

Related Compounds

(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420164
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74230280
(5aS,8aS)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97475501
2-[(2R,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97475926
[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62068987
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrimidin-2-yloxymethyl)morpholine
CID 74228170
(5aS,8aS)-4-(cyclopropylmethyl)-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 97474993
(5aS,8aS)-4-(furan-3-ylmethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474971
1-methylsulfonyl-4-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidine
CID 91921438
[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 54793852
[(3R)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 129359759
(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420401

Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 124814911) is (5aR,8aR)-4-methyl-7-[(3-methylthiophen-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,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccsc1CN1C[C@H]2CN(C)CCO[C@H]2C1.
What is the InChIKey of (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is DAOYOOKIJCIVBU-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11-3-6-18-14(11)10-16-8-12-7-15(2)4-5-17-13(12)9-16/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 266.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-4-methyl-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 124814911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).