(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

C20H18ClNO2 — CID 162649006

IUPAC(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESC[C@H]1CC(=O)N2[C@H]3c4ccccc4C[C@H]3O[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c1-12-10-18(23)22-19-16-5-3-2-4-13(16)11-17(19)24-20(12,22)14-6-8-15(21)9-7-14/h2-9,12,17,19H,10-11H2,1H3/t12-,17+,19-,20-/m0/s1
InChIKeyADUCJFBJHHIJIL-MJBIGMRFSA-N
MW339.82 g/mol
LogP4.06
Rot. Bonds1

About (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one

(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162649006) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162649006
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESC[C@H]1CC(=O)N2[C@H]3c4ccccc4C[C@H]3O[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c1-12-10-18(23)22-19-16-5-3-2-4-13(16)11-17(19)24-20(12,22)14-6-8-15(21)9-7-14/h2-9,12,17,19H,10-11H2,1H3/t12-,17+,19-,20-/m0/s1
InChIKeyADUCJFBJHHIJIL-MJBIGMRFSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162649006) is (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is C[C@H]1CC(=O)N2[C@H]3c4ccccc4C[C@H]3O[C@]12c1ccc(Cl)cc1.
What is the InChIKey of (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is ADUCJFBJHHIJIL-MJBIGMRFSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-12-10-18(23)22-19-16-5-3-2-4-13(16)11-17(19)24-20(12,22)14-6-8-15(21)9-7-14/h2-9,12,17,19H,10-11H2,1H3/t12-,17+,19-,20-/m0/s1.
What are the key properties of (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 339.82 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S,12S)-11-(4-chlorophenyl)-12-methyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162649006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).