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

C18H21NO2 — CID 24873613

IUPAC(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C18H21NO2/c1-13-6-5-11-18-15(13)9-10-17(20)19(18)16(12-21-18)14-7-3-2-4-8-14/h2-4,6-8,15-16H,5,9-12H2,1H3/t15-,16-,18-/m0/s1
InChIKeyBMOHFCKINYYSBM-BQFCYCMXSA-N
MW283.37 g/mol
LogP3.43
Rot. Bonds1

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

(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (PubChem CID 24873613) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,7aS,11aS)-8-methyl-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-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
PubChem CID24873613
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
SMILESCC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13
InChIInChI=1S/C18H21NO2/c1-13-6-5-11-18-15(13)9-10-17(20)19(18)16(12-21-18)14-7-3-2-4-8-14/h2-4,6-8,15-16H,5,9-12H2,1H3/t15-,16-,18-/m0/s1
InChIKeyBMOHFCKINYYSBM-BQFCYCMXSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,7aR,11aR)-3-propan-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168291879
(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
(1R,4S,9R)-4-isopropyl-11-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,11-diazatricyclo[7.5.0.01,5]tetradecan-6-one
CID 172054019
(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

Frequently Asked Questions

What is the IUPAC name of (3R,7aS,11aS)-8-methyl-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-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one (CID 24873613) is (3R,7aS,11aS)-8-methyl-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-methyl-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-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is CC1=CCC[C@@]23OC[C@@H](c4ccccc4)N2C(=O)CC[C@@H]13.
What is the InChIKey of (3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
The InChIKey is BMOHFCKINYYSBM-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-6-5-11-18-15(13)9-10-17(20)19(18)16(12-21-18)14-7-3-2-4-8-14/h2-4,6-8,15-16H,5,9-12H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of (3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one?
(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one has a molecular weight of 283.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one is sourced from PubChem (CID 24873613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).