(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C16H20N4O2 — CID 97403358

IUPAC(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESc1cnc(N2CCO[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)nc1
InChIInChI=1S/C16H20N4O2/c1-3-17-16(18-4-1)20-5-7-22-15-11-19(9-14(15)10-20)8-13-2-6-21-12-13/h1-4,6,12,14-15H,5,7-11H2/t14-,15-/m1/s1
InChIKeyNLZOTIZALODSFP-HUUCEWRRSA-N
MW300.36 g/mol
LogP1.41
Rot. Bonds3

About (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97403358) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97403358
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESc1cnc(N2CCO[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)nc1
InChIInChI=1S/C16H20N4O2/c1-3-17-16(18-4-1)20-5-7-22-15-11-19(9-14(15)10-20)8-13-2-6-21-12-13/h1-4,6,12,14-15H,5,7-11H2/t14-,15-/m1/s1
InChIKeyNLZOTIZALODSFP-HUUCEWRRSA-N
XLogP1.41
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97403358) is (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is c1cnc(N2CCO[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)nc1.
What is the InChIKey of (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is NLZOTIZALODSFP-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-17-16(18-4-1)20-5-7-22-15-11-19(9-14(15)10-20)8-13-2-6-21-12-13/h1-4,6,12,14-15H,5,7-11H2/t14-,15-/m1/s1.
What are the key properties of (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 300.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7-(furan-3-ylmethyl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97403358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).