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

C20H19NO2 — CID 162649026

IUPAC(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO2/c1-13-6-8-15(9-7-13)20-11-10-18(22)21(20)19-16-5-3-2-4-14(16)12-17(19)23-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyITLNUPPEYCZMTF-HOJAQTOUSA-N
MW305.38 g/mol
LogP3.47
Rot. Bonds1

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

(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (PubChem CID 162649026) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (1S,9R,11S)-11-(4-methylphenyl)-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-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
PubChem CID162649026
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
SMILESCc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1
InChIInChI=1S/C20H19NO2/c1-13-6-8-15(9-7-13)20-11-10-18(22)21(20)19-16-5-3-2-4-14(16)12-17(19)23-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1
InChIKeyITLNUPPEYCZMTF-HOJAQTOUSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,9R,11S)-11-(4-methylphenyl)-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)-11-(4-methylphenyl)-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-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one (CID 162649026) is (1S,9R,11S)-11-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is Cc1ccc([C@@]23CCC(=O)N2[C@H]2c4ccccc4C[C@H]2O3)cc1.
What is the InChIKey of (1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
The InChIKey is ITLNUPPEYCZMTF-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-6-8-15(9-7-13)20-11-10-18(22)21(20)19-16-5-3-2-4-14(16)12-17(19)23-20/h2-9,17,19H,10-12H2,1H3/t17-,19+,20+/m1/s1.
What are the key properties of (1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one?
(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one has a molecular weight of 305.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one is sourced from PubChem (CID 162649026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).