(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene

C26H21NO — CID 162398766

IUPAC(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene
SMILESc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]3c4ccccc4CCN23)cc1
InChIInChI=1S/C26H21NO/c1-2-10-20(11-3-1)25-24-21-12-6-4-8-18(21)14-15-23(24)28-26-22-13-7-5-9-19(22)16-17-27(25)26/h1-15,25-26H,16-17H2/t25-,26+/m1/s1
InChIKeyGPAHALNWVFBLQP-FTJBHMTQSA-N
MW363.46 g/mol
LogP5.88
Rot. Bonds1

About (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene

(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene (PubChem CID 162398766) has the molecular formula C26H21NO and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene.

Molecular Properties

Compound Name(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene
PubChem CID162398766
Molecular FormulaC26H21NO
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC Name(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene
SMILESc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]3c4ccccc4CCN23)cc1
InChIInChI=1S/C26H21NO/c1-2-10-20(11-3-1)25-24-21-12-6-4-8-18(21)14-15-23(24)28-26-22-13-7-5-9-19(22)16-17-27(25)26/h1-15,25-26H,16-17H2/t25-,26+/m1/s1
InChIKeyGPAHALNWVFBLQP-FTJBHMTQSA-N
XLogP5.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene?
The IUPAC name of (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene (CID 162398766) is (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene.
What is the SMILES notation for (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene?
The canonical SMILES for (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene is c1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]3c4ccccc4CCN23)cc1.
What is the InChIKey of (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene?
The InChIKey is GPAHALNWVFBLQP-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H21NO/c1-2-10-20(11-3-1)25-24-21-12-6-4-8-18(21)14-15-23(24)28-26-22-13-7-5-9-19(22)16-17-27(25)26/h1-15,25-26H,16-17H2/t25-,26+/m1/s1.
What are the key properties of (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene?
(2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene has a molecular weight of 363.46 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,14S)-2-phenyl-13-oxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4,6,8,10,15,17,19-octaene is sourced from PubChem (CID 162398766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).