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

C17H21ClN2O3 — CID 97419306

IUPAC(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)CCc3ccccc3Cl)CC[C@@H]12
InChIInChI=1S/C17H21ClN2O3/c18-14-4-2-1-3-12(14)5-6-16(21)20-9-7-13-15(11-20)23-10-8-19-17(13)22/h1-4,13,15H,5-11H2,(H,19,22)/t13-,15+/m1/s1
InChIKeyFRDRDNVBKPRUFH-HIFRSBDPSA-N
MW336.82 g/mol
LogP1.64
Rot. Bonds3

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

(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97419306) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97419306
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1NCCO[C@H]2CN(C(=O)CCc3ccccc3Cl)CC[C@@H]12
InChIInChI=1S/C17H21ClN2O3/c18-14-4-2-1-3-12(14)5-6-16(21)20-9-7-13-15(11-20)23-10-8-19-17(13)22/h1-4,13,15H,5-11H2,(H,19,22)/t13-,15+/m1/s1
InChIKeyFRDRDNVBKPRUFH-HIFRSBDPSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-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-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one (CID 97419306) is (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-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-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-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)CCc3ccccc3Cl)CC[C@@H]12.
What is the InChIKey of (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is FRDRDNVBKPRUFH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c18-14-4-2-1-3-12(14)5-6-16(21)20-9-7-13-15(11-20)23-10-8-19-17(13)22/h1-4,13,15H,5-11H2,(H,19,22)/t13-,15+/m1/s1.
What are the key properties of (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 336.82 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-[3-(2-chlorophenyl)propanoyl]-2,3,4,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 97419306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).