(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one

C23H23NO2 — CID 90675882

IUPAC(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESC[C@@H]1[C@@H](c2ccccc2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIInChI=1S/C23H23NO2/c1-13-17(14-9-5-4-6-10-14)18-19-21(26-23(2,3)20(13)18)15-11-7-8-12-16(15)24-22(19)25/h4-13,17-18,20H,1-3H3,(H,24,25)/t13-,17+,18+,20+/m1/s1
InChIKeyYHGAEWTUAUUSBV-SBFOQGNTSA-N
MW345.44 g/mol
LogP4.83
Rot. Bonds1

About (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one

(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 90675882) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
PubChem CID90675882
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
SMILESC[C@@H]1[C@@H](c2ccccc2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12
InChIInChI=1S/C23H23NO2/c1-13-17(14-9-5-4-6-10-14)18-19-21(26-23(2,3)20(13)18)15-11-7-8-12-16(15)24-22(19)25/h4-13,17-18,20H,1-3H3,(H,24,25)/t13-,17+,18+,20+/m1/s1
InChIKeyYHGAEWTUAUUSBV-SBFOQGNTSA-N
XLogP4.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one (CID 90675882) is (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one is C[C@@H]1[C@@H](c2ccccc2)[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@@H]12.
What is the InChIKey of (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is YHGAEWTUAUUSBV-SBFOQGNTSA-N. The full InChI is InChI=1S/C23H23NO2/c1-13-17(14-9-5-4-6-10-14)18-19-21(26-23(2,3)20(13)18)15-11-7-8-12-16(15)24-22(19)25/h4-13,17-18,20H,1-3H3,(H,24,25)/t13-,17+,18+,20+/m1/s1.
What are the key properties of (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one?
(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 345.44 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 90675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).