(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one

C20H19NO2 — CID 162677027

IUPAC(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
SMILESO=C1CCC[C@@]2(c3ccccc3)O[C@@H]3Cc4ccccc4[C@@H]3N12
InChIInChI=1S/C20H19NO2/c22-18-11-6-12-20(15-8-2-1-3-9-15)21(18)19-16-10-5-4-7-14(16)13-17(19)23-20/h1-5,7-10,17,19H,6,11-13H2/t17-,19+,20+/m1/s1
InChIKeyQLDUBNIVVLEKLI-HOJAQTOUSA-N
MW305.38 g/mol
LogP3.55
Rot. Bonds1

About (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one

(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one (PubChem CID 162677027) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one.

Molecular Properties

Compound Name(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
PubChem CID162677027
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
SMILESO=C1CCC[C@@]2(c3ccccc3)O[C@@H]3Cc4ccccc4[C@@H]3N12
InChIInChI=1S/C20H19NO2/c22-18-11-6-12-20(15-8-2-1-3-9-15)21(18)19-16-10-5-4-7-14(16)13-17(19)23-20/h1-5,7-10,17,19H,6,11-13H2/t17-,19+,20+/m1/s1
InChIKeyQLDUBNIVVLEKLI-HOJAQTOUSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one?
The IUPAC name of (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one (CID 162677027) is (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one.
What is the SMILES notation for (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one?
The canonical SMILES for (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one is O=C1CCC[C@@]2(c3ccccc3)O[C@@H]3Cc4ccccc4[C@@H]3N12.
What is the InChIKey of (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one?
The InChIKey is QLDUBNIVVLEKLI-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H19NO2/c22-18-11-6-12-20(15-8-2-1-3-9-15)21(18)19-16-10-5-4-7-14(16)13-17(19)23-20/h1-5,7-10,17,19H,6,11-13H2/t17-,19+,20+/m1/s1.
What are the key properties of (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one?
(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one has a molecular weight of 305.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one is sourced from PubChem (CID 162677027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).