(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

C17H23N3O2S — CID 97474971

IUPAC(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
SMILESCc1ncsc1CN1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C17H23N3O2S/c1-13-17(23-12-18-13)10-20-8-15-7-19(3-5-22-16(15)9-20)6-14-2-4-21-11-14/h2,4,11-12,15-16H,3,5-10H2,1H3/t15-,16+/m0/s1
InChIKeyXXQAFHCASUTAHE-JKSUJKDBSA-N
MW333.46 g/mol
LogP2.38
Rot. Bonds4

About (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

(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 (PubChem CID 97474971) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97474971
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(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
SMILESCc1ncsc1CN1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C17H23N3O2S/c1-13-17(23-12-18-13)10-20-8-15-7-19(3-5-22-16(15)9-20)6-14-2-4-21-11-14/h2,4,11-12,15-16H,3,5-10H2,1H3/t15-,16+/m0/s1
InChIKeyXXQAFHCASUTAHE-JKSUJKDBSA-N
XLogP2.38
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124797606
(5aR,9aR)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419349
[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893636
1-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-2-ylethanone
CID 97420419
2-(2,6-dimethylpyrimidin-4-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 110115918
N,N-dimethyl-6-[(2R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-2-yl]pyridin-3-amine
CID 95847906
2-(5-methyl-1H-imidazol-2-yl)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 110104978
N-methyl-6-[(2R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-2-yl]pyridin-2-amine
CID 124957898
(4aR,7aS)-6-(furan-3-ylmethyl)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377370
(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
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1CN1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is XXQAFHCASUTAHE-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-17(23-12-18-13)10-20-8-15-7-19(3-5-22-16(15)9-20)6-14-2-4-21-11-14/h2,4,11-12,15-16H,3,5-10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97474971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).