(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

C18H20N2O3S — CID 97419309

IUPAC(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]12
InChIInChI=1S/C18H20N2O3S/c21-17(9-12-11-24-16-4-2-1-3-13(12)16)20-7-5-14-15(10-20)23-8-6-19-18(14)22/h1-4,11,14-15H,5-10H2,(H,19,22)/t14-,15+/m1/s1
InChIKeyCRMGVVATKUVEMM-CABCVRRESA-N
MW344.44 g/mol
LogP1.81
Rot. Bonds2

About (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one

(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419309) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419309
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]12
InChIInChI=1S/C18H20N2O3S/c21-17(9-12-11-24-16-4-2-1-3-13(12)16)20-7-5-14-15(10-20)23-8-6-19-18(14)22/h1-4,11,14-15H,5-10H2,(H,19,22)/t14-,15+/m1/s1
InChIKeyCRMGVVATKUVEMM-CABCVRRESA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419309) is (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is O=C1NCCO[C@H]2CN(C(=O)Cc3csc4ccccc34)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is CRMGVVATKUVEMM-CABCVRRESA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(9-12-11-24-16-4-2-1-3-13(12)16)20-7-5-14-15(10-20)23-8-6-19-18(14)22/h1-4,11,14-15H,5-10H2,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 344.44 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-[2-(1-benzothiophen-3-yl)acetyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).