[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone

C19H24N4O3 — CID 97378059

IUPAC[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)c(C)o1
InChIInChI=1S/C19H24N4O3/c1-13-10-16(14(2)26-13)18(24)22-7-4-15-11-23(8-9-25-17(15)12-22)19-20-5-3-6-21-19/h3,5-6,10,15,17H,4,7-9,11-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyMNJJWEFDGGCFGW-NVXWUHKLSA-N
MW356.43 g/mol
LogP2.05
Rot. Bonds2

About [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone

[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 97378059) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID97378059
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)c(C)o1
InChIInChI=1S/C19H24N4O3/c1-13-10-16(14(2)26-13)18(24)22-7-4-15-11-23(8-9-25-17(15)12-22)19-20-5-3-6-21-19/h3,5-6,10,15,17H,4,7-9,11-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyMNJJWEFDGGCFGW-NVXWUHKLSA-N
XLogP2.05
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 97378059) is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)c(C)o1.
What is the InChIKey of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is MNJJWEFDGGCFGW-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-10-16(14(2)26-13)18(24)22-7-4-15-11-23(8-9-25-17(15)12-22)19-20-5-3-6-21-19/h3,5-6,10,15,17H,4,7-9,11-12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone?
[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 356.43 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 97378059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).