(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one

C15H19NO2 — CID 56843574

IUPAC(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@]2(c3ccccc3)CCCC[C@@H]12
InChIInChI=1S/C15H19NO2/c1-16-13-9-5-6-10-15(13,18-11-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m1/s1
InChIKeyRKPZPNMXVNCCCO-HIFRSBDPSA-N
MW245.32 g/mol
LogP2.31
Rot. Bonds1

About (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one

(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one (PubChem CID 56843574) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
PubChem CID56843574
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@]2(c3ccccc3)CCCC[C@@H]12
InChIInChI=1S/C15H19NO2/c1-16-13-9-5-6-10-15(13,18-11-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m1/s1
InChIKeyRKPZPNMXVNCCCO-HIFRSBDPSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one (CID 56843574) is (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one is CN1C(=O)CO[C@]2(c3ccccc3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one?
The InChIKey is RKPZPNMXVNCCCO-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-13-9-5-6-10-15(13,18-11-14(16)17)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one?
(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one has a molecular weight of 245.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one is sourced from PubChem (CID 56843574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).