(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one

C21H27NO2 — CID 25229189

IUPAC(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCCCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C21H27NO2/c1-2-3-8-16-11-7-14-21-18(16)12-13-20(23)22(21)19(15-24-21)17-9-5-4-6-10-17/h4-6,9-11,18-19H,2-3,7-8,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeyZADLVLCCNQSNKQ-ZJOUEHCJSA-N
MW325.45 g/mol
LogP4.60
Rot. Bonds4

About (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one

(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (PubChem CID 25229189) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one.

Molecular Properties

Compound Name(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
PubChem CID25229189
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCCCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C21H27NO2/c1-2-3-8-16-11-7-14-21-18(16)12-13-20(23)22(21)19(15-24-21)17-9-5-4-6-10-17/h4-6,9-11,18-19H,2-3,7-8,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeyZADLVLCCNQSNKQ-ZJOUEHCJSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The IUPAC name of (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (CID 25229189) is (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one.
What is the SMILES notation for (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The canonical SMILES for (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is CCCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13.
What is the InChIKey of (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The InChIKey is ZADLVLCCNQSNKQ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-8-16-11-7-14-21-18(16)12-13-20(23)22(21)19(15-24-21)17-9-5-4-6-10-17/h4-6,9-11,18-19H,2-3,7-8,12-15H2,1H3/t18-,19-,21-/m0/s1.
What are the key properties of (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
(3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one has a molecular weight of 325.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS,11aS)-8-butyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is sourced from PubChem (CID 25229189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).