(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

C18H21N3O2S — CID 125249013

IUPAC(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@H]2CCN(Cc3ccccn3)C[C@H]2OCCN1c1ccsc1
InChIInChI=1S/C18H21N3O2S/c22-18-16-4-7-20(11-14-3-1-2-6-19-14)12-17(16)23-9-8-21(18)15-5-10-24-13-15/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2/t16-,17+/m0/s1
InChIKeyOOPNCTCNUCLXSK-DLBZAZTESA-N
MW343.45 g/mol
LogP2.40
Rot. Bonds3

About (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one

(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 125249013) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID125249013
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C1[C@H]2CCN(Cc3ccccn3)C[C@H]2OCCN1c1ccsc1
InChIInChI=1S/C18H21N3O2S/c22-18-16-4-7-20(11-14-3-1-2-6-19-14)12-17(16)23-9-8-21(18)15-5-10-24-13-15/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2/t16-,17+/m0/s1
InChIKeyOOPNCTCNUCLXSK-DLBZAZTESA-N
XLogP2.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The IUPAC name of (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 125249013) is (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The canonical SMILES for (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C1[C@H]2CCN(Cc3ccccn3)C[C@H]2OCCN1c1ccsc1.
What is the InChIKey of (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is OOPNCTCNUCLXSK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-18-16-4-7-20(11-14-3-1-2-6-19-14)12-17(16)23-9-8-21(18)15-5-10-24-13-15/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2/t16-,17+/m0/s1.
What are the key properties of (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one has a molecular weight of 343.45 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-8-(pyridin-2-ylmethyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 125249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).