(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one

C17H20ClNO2 — CID 15940085

IUPAC(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)OC[C@H]3CCCC[C@H]3N12
InChIInChI=1S/C17H20ClNO2/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/h5-8,12,15H,1-4,9-11H2/t12-,15-,17-/m1/s1
InChIKeyCDZXCFKLWRZHOO-SRCQZFHVSA-N
MW305.80 g/mol
LogP3.70
Rot. Bonds1

About (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one

(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one (PubChem CID 15940085) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one.

Molecular Properties

Compound Name(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
PubChem CID15940085
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)OC[C@H]3CCCC[C@H]3N12
InChIInChI=1S/C17H20ClNO2/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/h5-8,12,15H,1-4,9-11H2/t12-,15-,17-/m1/s1
InChIKeyCDZXCFKLWRZHOO-SRCQZFHVSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3,4-dichlorophenyl)-
CID 209783
(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
(1R,2S,5S,7S,10R,11S)-7-(4-chlorophenyl)-5-methyl-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
CID 21629760
6a,8-Diphenyl-11-oxoperhydroisoindolo[2,1-a][3,1]benzoxazine
CID 129708782
3a-(4-Chlorophenyl)-3,3a,5a,6,9,9a-hexahydro-5H-pyrrolo[1,2-a][3,1]benzoxazin-1(2H)-one
CID 606745
(1S,2R,5S,10S,11R,14S,15R,16R)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 638848
(1S,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 15329240
(8aS)-8a-(4-chlorophenyl)-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 15939289
(1S,2R,14S,15R,16R)-11-(4-chlorophenyl)-16-phenyl-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadecan-4-one
CID 22298041

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one?
The IUPAC name of (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one (CID 15940085) is (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one.
What is the SMILES notation for (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one?
The canonical SMILES for (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one is O=C1CC[C@]2(c3ccc(Cl)cc3)OC[C@H]3CCCC[C@H]3N12.
What is the InChIKey of (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one?
The InChIKey is CDZXCFKLWRZHOO-SRCQZFHVSA-N. The full InChI is InChI=1S/C17H20ClNO2/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/h5-8,12,15H,1-4,9-11H2/t12-,15-,17-/m1/s1.
What are the key properties of (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one?
(1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one has a molecular weight of 305.80 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9S)-6-(4-chlorophenyl)-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one is sourced from PubChem (CID 15940085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).