[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone

C16H23N3O2 — CID 97377381

IUPAC[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@@H]3C2)n1
InChIInChI=1S/C16H23N3O2/c1-11(2)19-7-8-21-15-10-18(9-14(15)19)16(20)13-6-4-5-12(3)17-13/h4-6,11,14-15H,7-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyRKBVPNIXJYPDLO-CABCVRRESA-N
MW289.38 g/mol
LogP1.32
Rot. Bonds2

About [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone

[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 97377381) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID97377381
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@@H]3C2)n1
InChIInChI=1S/C16H23N3O2/c1-11(2)19-7-8-21-15-10-18(9-14(15)19)16(20)13-6-4-5-12(3)17-13/h4-6,11,14-15H,7-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyRKBVPNIXJYPDLO-CABCVRRESA-N
XLogP1.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone (CID 97377381) is [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@@H]3C2)n1.
What is the InChIKey of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is RKBVPNIXJYPDLO-CABCVRRESA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)19-7-8-21-15-10-18(9-14(15)19)16(20)13-6-4-5-12(3)17-13/h4-6,11,14-15H,7-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone?
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 97377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).