(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one

C21H23NO2 — CID 102026028

IUPAC(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
SMILESO=C1[C@@H](Cc2ccccc2)CCC[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C21H23NO2/c23-21-18(14-16-8-3-1-4-9-16)12-7-13-20-22(21)19(15-24-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2/t18-,19+,20+/m1/s1
InChIKeyRHDUGKZSPFYRLY-AABGKKOBSA-N
MW321.42 g/mol
LogP3.96
Rot. Bonds3

About (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one

(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one (PubChem CID 102026028) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one.

Molecular Properties

Compound Name(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
PubChem CID102026028
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
SMILESO=C1[C@@H](Cc2ccccc2)CCC[C@@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C21H23NO2/c23-21-18(14-16-8-3-1-4-9-16)12-7-13-20-22(21)19(15-24-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2/t18-,19+,20+/m1/s1
InChIKeyRHDUGKZSPFYRLY-AABGKKOBSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one?
The IUPAC name of (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one (CID 102026028) is (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one.
What is the SMILES notation for (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one?
The canonical SMILES for (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one is O=C1[C@@H](Cc2ccccc2)CCC[C@@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one?
The InChIKey is RHDUGKZSPFYRLY-AABGKKOBSA-N. The full InChI is InChI=1S/C21H23NO2/c23-21-18(14-16-8-3-1-4-9-16)12-7-13-20-22(21)19(15-24-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2/t18-,19+,20+/m1/s1.
What are the key properties of (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one?
(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one has a molecular weight of 321.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one is sourced from PubChem (CID 102026028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).