(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one

C18H18ClNO2 — CID 10495574

IUPAC(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4C=C[C@H]3C4)N12
InChIInChI=1S/C18H18ClNO2/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/h1-6,11-12,15,17H,7-10H2/t11-,12+,15?,17?,18?/m0/s1
InChIKeyDDTNZKKVDIOZMU-XCRUDSDTSA-N
MW315.80 g/mol
LogP3.34
Rot. Bonds1

About (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one

(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one (PubChem CID 10495574) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one.

Molecular Properties

Compound Name(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
PubChem CID10495574
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4C=C[C@H]3C4)N12
InChIInChI=1S/C18H18ClNO2/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/h1-6,11-12,15,17H,7-10H2/t11-,12+,15?,17?,18?/m0/s1
InChIKeyDDTNZKKVDIOZMU-XCRUDSDTSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.34
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

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
Methylene-bridged Isoindolo[2,1-a][3,1]benzoxazinone
CID 21680541
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,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

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The IUPAC name of (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one (CID 10495574) is (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one.
What is the SMILES notation for (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The canonical SMILES for (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one is O=C1CCC2(c3ccc(Cl)cc3)OCC3C([C@@H]4C=C[C@H]3C4)N12.
What is the InChIKey of (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
The InChIKey is DDTNZKKVDIOZMU-XCRUDSDTSA-N. The full InChI is InChI=1S/C18H18ClNO2/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/h1-6,11-12,15,17H,7-10H2/t11-,12+,15?,17?,18?/m0/s1.
What are the key properties of (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one?
(1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one has a molecular weight of 315.80 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-7-(4-chlorophenyl)-8-oxa-3-azatetracyclo[9.2.1.02,10.03,7]tetradec-12-en-4-one is sourced from PubChem (CID 10495574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).