3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one

C17H18ClNO2 — CID 606745

IUPAC3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3CC=CCC3N12
InChIInChI=1S/C17H18ClNO2/c18-14-7-5-13(6-8-14)17-10-9-16(20)19(17)15-4-2-1-3-12(15)11-21-17/h1-2,5-8,12,15H,3-4,9-11H2
InChIKeySCTNNTMNMQFXDV-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.48
Rot. Bonds1

About 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one

3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one (PubChem CID 606745) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one.

Molecular Properties

Compound Name3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
PubChem CID606745
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3CC=CCC3N12
InChIInChI=1S/C17H18ClNO2/c18-14-7-5-13(6-8-14)17-10-9-16(20)19(17)15-4-2-1-3-12(15)11-21-17/h1-2,5-8,12,15H,3-4,9-11H2
InChIKeySCTNNTMNMQFXDV-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.48
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

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CID 201903
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-chlorophenyl)-
CID 201904
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-tolyl)-
CID 201905
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-fluorophenyl)-
CID 201907
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(3,4-dichlorophenyl)-
CID 209783
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021
(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10686202
Benzyl 2-(4-chlorophenyl)-4-oxopiperidine-1-carboxylate
CID 59342393
(7R,8aS)-8a-(4-chlorophenyl)-7-methyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 21629747
(1R,4S,6S,9R)-6-(4-chlorophenyl)-4-methyl-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 21629750
(1S,2S,5S,7S,10R,11R)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629758

Frequently Asked Questions

What is the IUPAC name of 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The IUPAC name of 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one (CID 606745) is 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one.
What is the SMILES notation for 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The canonical SMILES for 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one is O=C1CCC2(c3ccc(Cl)cc3)OCC3CC=CCC3N12.
What is the InChIKey of 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
The InChIKey is SCTNNTMNMQFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-14-7-5-13(6-8-14)17-10-9-16(20)19(17)15-4-2-1-3-12(15)11-21-17/h1-2,5-8,12,15H,3-4,9-11H2.
What are the key properties of 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one?
3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one has a molecular weight of 303.79 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4-chlorophenyl)-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one is sourced from PubChem (CID 606745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).