1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone

C19H23N3O3 — CID 97475037

IUPAC1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1
InChIInChI=1S/C19H23N3O3/c23-19(10-16-4-1-2-6-20-16)22-12-15-11-21(7-9-25-18(15)14-22)13-17-5-3-8-24-17/h1-6,8,15,18H,7,9-14H2/t15-,18+/m0/s1
InChIKeyMPUQKPGIPTZGIY-MAUKXSAKSA-N
MW341.41 g/mol
LogP1.58
Rot. Bonds4

About 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone

1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone (PubChem CID 97475037) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
PubChem CID97475037
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1
InChIInChI=1S/C19H23N3O3/c23-19(10-16-4-1-2-6-20-16)22-12-15-11-21(7-9-25-18(15)14-22)13-17-5-3-8-24-17/h1-6,8,15,18H,7,9-14H2/t15-,18+/m0/s1
InChIKeyMPUQKPGIPTZGIY-MAUKXSAKSA-N
XLogP1.58
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.58
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-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone (CID 97475037) is 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone?
The InChIKey is MPUQKPGIPTZGIY-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-19(10-16-4-1-2-6-20-16)22-12-15-11-21(7-9-25-18(15)14-22)13-17-5-3-8-24-17/h1-6,8,15,18H,7,9-14H2/t15-,18+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone?
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone has a molecular weight of 341.41 g/mol, XLogP of 1.58, 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-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97475037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).