1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone

C20H23N3O3 — CID 97403439

IUPAC1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(C(=O)c3ccc4ncccc4c3)CC[C@@H]2C1
InChIInChI=1S/C20H23N3O3/c1-14(24)22-9-10-26-19-13-23(8-6-17(19)12-22)20(25)16-4-5-18-15(11-16)3-2-7-21-18/h2-5,7,11,17,19H,6,8-10,12-13H2,1H3/t17-,19-/m1/s1
InChIKeyZREOAURWKFVFAG-IEBWSBKVSA-N
MW353.42 g/mol
LogP1.94
Rot. Bonds1

About 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone

1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 97403439) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
PubChem CID97403439
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(C(=O)c3ccc4ncccc4c3)CC[C@@H]2C1
InChIInChI=1S/C20H23N3O3/c1-14(24)22-9-10-26-19-13-23(8-6-17(19)12-22)20(25)16-4-5-18-15(11-16)3-2-7-21-18/h2-5,7,11,17,19H,6,8-10,12-13H2,1H3/t17-,19-/m1/s1
InChIKeyZREOAURWKFVFAG-IEBWSBKVSA-N
XLogP1.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone (CID 97403439) is 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone is CC(=O)N1CCO[C@@H]2CN(C(=O)c3ccc4ncccc4c3)CC[C@@H]2C1.
What is the InChIKey of 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is ZREOAURWKFVFAG-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14(24)22-9-10-26-19-13-23(8-6-17(19)12-22)20(25)16-4-5-18-15(11-16)3-2-7-21-18/h2-5,7,11,17,19H,6,8-10,12-13H2,1H3/t17-,19-/m1/s1.
What are the key properties of 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone?
1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 353.42 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 97403439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).