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

C18H19N3O3S — CID 97423039

IUPAC(5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(c1ccccn1)N1CC[C@H]2C(=O)N(c3ccsc3)CCO[C@H]2C1
InChIInChI=1S/C18H19N3O3S/c22-17-14-4-7-20(18(23)15-3-1-2-6-19-15)11-16(14)24-9-8-21(17)13-5-10-25-12-13/h1-3,5-6,10,12,14,16H,4,7-9,11H2/t14-,16+/m1/s1
InChIKeyRKRLDQDZCCRMBE-ZBFHGGJFSA-N
MW357.44 g/mol
LogP2.04
Rot. Bonds2

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

(5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (PubChem CID 97423039) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (5aR,9aR)-8-(pyridine-2-carbonyl)-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(5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
PubChem CID97423039
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
SMILESO=C(c1ccccn1)N1CC[C@H]2C(=O)N(c3ccsc3)CCO[C@H]2C1
InChIInChI=1S/C18H19N3O3S/c22-17-14-4-7-20(18(23)15-3-1-2-6-19-15)11-16(14)24-9-8-21(17)13-5-10-25-12-13/h1-3,5-6,10,12,14,16H,4,7-9,11H2/t14-,16+/m1/s1
InChIKeyRKRLDQDZCCRMBE-ZBFHGGJFSA-N
XLogP2.04
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-8-(pyridine-2-carbonyl)-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 (5aR,9aR)-8-(pyridine-2-carbonyl)-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 (5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one (CID 97423039) is (5aR,9aR)-8-(pyridine-2-carbonyl)-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 (5aR,9aR)-8-(pyridine-2-carbonyl)-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 (5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one is O=C(c1ccccn1)N1CC[C@H]2C(=O)N(c3ccsc3)CCO[C@H]2C1.
What is the InChIKey of (5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
The InChIKey is RKRLDQDZCCRMBE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-17-14-4-7-20(18(23)15-3-1-2-6-19-15)11-16(14)24-9-8-21(17)13-5-10-25-12-13/h1-3,5-6,10,12,14,16H,4,7-9,11H2/t14-,16+/m1/s1.
What are the key properties of (5aR,9aR)-8-(pyridine-2-carbonyl)-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one?
(5aR,9aR)-8-(pyridine-2-carbonyl)-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 357.44 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(pyridine-2-carbonyl)-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 97423039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).