(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

C16H24N2O2S — CID 134809889

IUPAC(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C16H24N2O2S/c1-12(2)18-14-5-7-17(10-13-4-3-9-21-13)8-6-15(14)20-11-16(18)19/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyYPVREBOHZDIMSV-GJZGRUSLSA-N
MW308.45 g/mol
LogP2.35
Rot. Bonds3

About (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one

(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (PubChem CID 134809889) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.

Molecular Properties

Compound Name(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
PubChem CID134809889
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
SMILESCC(C)N1C(=O)CO[C@H]2CCN(Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C16H24N2O2S/c1-12(2)18-14-5-7-17(10-13-4-3-9-21-13)8-6-15(14)20-11-16(18)19/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyYPVREBOHZDIMSV-GJZGRUSLSA-N
XLogP2.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The IUPAC name of (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one (CID 134809889) is (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one.
What is the SMILES notation for (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The canonical SMILES for (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is CC(C)N1C(=O)CO[C@H]2CCN(Cc3cccs3)CC[C@@H]21.
What is the InChIKey of (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
The InChIKey is YPVREBOHZDIMSV-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(2)18-14-5-7-17(10-13-4-3-9-21-13)8-6-15(14)20-11-16(18)19/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one?
(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one has a molecular weight of 308.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one is sourced from PubChem (CID 134809889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).