(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one

C18H20ClNO2 — CID 10757876

IUPAC(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4CC[C@H]3C4)N12
InChIInChI=1S/C18H20ClNO2/c19-14-5-3-13(4-6-14)18-8-7-16(21)20(18)17-12-2-1-11(9-12)15(17)10-22-18/h3-6,11-12,15,17H,1-2,7-10H2/t11-,12+,15?,17?,18?/m0/s1
InChIKeyQZFKKZALALBHHB-XCRUDSDTSA-N
MW317.82 g/mol
LogP3.56
Rot. Bonds1

About (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one

(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one (PubChem CID 10757876) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one.

Molecular Properties

Compound Name(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one
PubChem CID10757876
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4CC[C@H]3C4)N12
InChIInChI=1S/C18H20ClNO2/c19-14-5-3-13(4-6-14)18-8-7-16(21)20(18)17-12-2-1-11(9-12)15(17)10-22-18/h3-6,11-12,15,17H,1-2,7-10H2/t11-,12+,15?,17?,18?/m0/s1
InChIKeyQZFKKZALALBHHB-XCRUDSDTSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-chlorophenyl)-
CID 201904
(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
Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 21680541
7,10-Methano-10b-p-tolyl-3,4,6a,7,8,9,10,10a-octahydro-2h-[1,3] oxazino[2,3-a]isoindol-6-one
CID 73164136
Pentacyclic Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 168306703
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,2R,6R,9S,10R,11R)-5,5-dichloro-6-(4-chlorophenyl)-11-phenyl-7-oxa-3-azatetracyclo[8.2.1.02,9.03,6]tridecan-4-one
CID 638849
(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione
CID 638855

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one?
The IUPAC name of (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one (CID 10757876) is (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one.
What is the SMILES notation for (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one?
The canonical SMILES for (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one is O=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4CC[C@H]3C4)N12.
What is the InChIKey of (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one?
The InChIKey is QZFKKZALALBHHB-XCRUDSDTSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-14-5-3-13(4-6-14)18-8-7-16(21)20(18)17-12-2-1-11(9-12)15(17)10-22-18/h3-6,11-12,15,17H,1-2,7-10H2/t11-,12+,15?,17?,18?/m0/s1.
What are the key properties of (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one?
(1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one has a molecular weight of 317.82 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradecan-4-one is sourced from PubChem (CID 10757876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).