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

C18H22N2O3S — CID 97420419

IUPAC1-[(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
SMILESO=C(Cc1cccs1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C18H22N2O3S/c21-18(8-16-2-1-7-24-16)20-11-15-10-19(4-6-23-17(15)12-20)9-14-3-5-22-13-14/h1-3,5,7,13,15,17H,4,6,8-12H2/t15-,17+/m0/s1
InChIKeyYAXTYJXQXCBVDJ-DOTOQJQBSA-N
MW346.45 g/mol
LogP2.24
Rot. Bonds4

About 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

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 (PubChem CID 97420419) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID97420419
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[(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
SMILESO=C(Cc1cccs1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1
InChIInChI=1S/C18H22N2O3S/c21-18(8-16-2-1-7-24-16)20-11-15-10-19(4-6-23-17(15)12-20)9-14-3-5-22-13-14/h1-3,5,7,13,15,17H,4,6,8-12H2/t15-,17+/m0/s1
InChIKeyYAXTYJXQXCBVDJ-DOTOQJQBSA-N
XLogP2.24
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccs1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is YAXTYJXQXCBVDJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-18(8-16-2-1-7-24-16)20-11-15-10-19(4-6-23-17(15)12-20)9-14-3-5-22-13-14/h1-3,5,7,13,15,17H,4,6,8-12H2/t15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 346.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97420419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).