methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate

C22H27NO4 — CID 25228859

IUPACmethyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
SMILESCOC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C22H27NO4/c1-26-21(25)11-5-9-16-10-6-14-22-18(16)12-13-20(24)23(22)19(15-27-22)17-7-3-2-4-8-17/h2-4,7-8,10,18-19H,5-6,9,11-15H2,1H3/t18-,19-,22-/m0/s1
InChIKeyXFDMQVCYQFGEJX-IPJJNNNSSA-N
MW369.46 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate

methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate (PubChem CID 25228859) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
PubChem CID25228859
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate
SMILESCOC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C22H27NO4/c1-26-21(25)11-5-9-16-10-6-14-22-18(16)12-13-20(24)23(22)19(15-27-22)17-7-3-2-4-8-17/h2-4,7-8,10,18-19H,5-6,9,11-15H2,1H3/t18-,19-,22-/m0/s1
InChIKeyXFDMQVCYQFGEJX-IPJJNNNSSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate with MolForge

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Related Compounds

(3S,7aR,11aR)-9-benzyl-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168275580
(3S,7aR,11aR)-3-isopropyl-9-(p-tolylmethyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168287679
(3S,7aR,11aR)-9-benzyl-3-tert-butyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168277669
(3S,7aR,11aR)-9-benzyl-3-cyclopropyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168293855
(3S,7aR,11aR)-9-benzyl-3-butan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168296880
(3S,7aR,11aR)-9-benzyl-3-ethyl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168271159
(3S,6R,7aR,11aR)-6-allyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611587
(3S,6S,7aR,11aR)-6-allyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611715
(3S,6R,7aR,11aR)-6-isobutyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611718
(3S,6R,7aR,11aR)-6-ethyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054086
2-[4-(trifluoromethyl)phenyl]ethyl (3S,7aR,11aR)-3-isopropyl-5-oxo-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
CID 172054388
(3S,7aR,11aR)-9-[(4-fluorophenyl)methyl]-3-isopropyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054556

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The IUPAC name of methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate (CID 25228859) is methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The canonical SMILES for methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate is COC(=O)CCCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13.
What is the InChIKey of methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
The InChIKey is XFDMQVCYQFGEJX-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-21(25)11-5-9-16-10-6-14-22-18(16)12-13-20(24)23(22)19(15-27-22)17-7-3-2-4-8-17/h2-4,7-8,10,18-19H,5-6,9,11-15H2,1H3/t18-,19-,22-/m0/s1.
What are the key properties of methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate?
methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate has a molecular weight of 369.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,7aS,11aS)-5-oxo-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-8-yl]butanoate is sourced from PubChem (CID 25228859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).