(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene

C20H17NO — CID 44591786

IUPAC(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene
SMILESc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1
InChIInChI=1S/C20H17NO/c1-2-7-15(8-3-1)19-13-17-12-16-11-10-14-6-4-5-9-18(14)20(16)21(19)22-17/h1-11,17,19H,12-13H2/t17-,19-/m0/s1
InChIKeyGITZZMVIOAVVDW-HKUYNNGSSA-N
MW287.36 g/mol
LogP4.65
Rot. Bonds1

About (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene

(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene (PubChem CID 44591786) has the molecular formula C20H17NO and a molecular weight of 287.36 g/mol. Its IUPAC name is (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene.

Molecular Properties

Compound Name(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene
PubChem CID44591786
Molecular FormulaC20H17NO
Molecular Weight287.36 g/mol
Exact Mass287.13
IUPAC Name(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene
SMILESc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1
InChIInChI=1S/C20H17NO/c1-2-7-15(8-3-1)19-13-17-12-16-11-10-14-6-4-5-9-18(14)20(16)21(19)22-17/h1-11,17,19H,12-13H2/t17-,19-/m0/s1
InChIKeyGITZZMVIOAVVDW-HKUYNNGSSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene?
The IUPAC name of (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene (CID 44591786) is (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene.
What is the SMILES notation for (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene?
The canonical SMILES for (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene is c1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)cc1.
What is the InChIKey of (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene?
The InChIKey is GITZZMVIOAVVDW-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H17NO/c1-2-7-15(8-3-1)19-13-17-12-16-11-10-14-6-4-5-9-18(14)20(16)21(19)22-17/h1-11,17,19H,12-13H2/t17-,19-/m0/s1.
What are the key properties of (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene?
(13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene has a molecular weight of 287.36 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15S)-15-phenyl-16-oxa-1-azatetracyclo[11.2.1.02,11.03,8]hexadeca-2(11),3,5,7,9-pentaene is sourced from PubChem (CID 44591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).