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

C20H19NO3 — CID 162655702

IUPAC(1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCOc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO3/c1-23-15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)24-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNGWMCINQYSAOOS-HOJAQTOUSA-N
MW321.38 g/mol
LogP3.17
Rot. Bonds2

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

(1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162655702) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1S,9R,11S)-11-(4-methoxyphenyl)-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)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162655702
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCOc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO3/c1-23-15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)24-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyNGWMCINQYSAOOS-HOJAQTOUSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S)-11-(4-methoxyphenyl)-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)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162655702) is (1S,9R,11S)-11-(4-methoxyphenyl)-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)-11-(4-methoxyphenyl)-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)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is COc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1.
What is the InChIKey of (1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is NGWMCINQYSAOOS-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H19NO3/c1-23-15-8-6-14(7-9-15)20-11-10-18(22)21(20)19-16-5-3-2-4-13(16)12-17(19)24-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of (1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 321.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-11-(4-methoxyphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162655702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).