(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one

C14H15NO3 — CID 139181773

IUPAC(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one
SMILESC[C@H]1CN2c3ccccc3C(=O)[C@@]23OCC[C@H]3O1
InChIInChI=1S/C14H15NO3/c1-9-8-15-11-5-3-2-4-10(11)13(16)14(15)12(18-9)6-7-17-14/h2-5,9,12H,6-8H2,1H3/t9-,12+,14+/m0/s1
InChIKeyMYKQGRATEKTMEP-MRCXROJRSA-N
MW245.28 g/mol
LogP1.59
Rot. Bonds

About (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one

(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one (PubChem CID 139181773) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one
PubChem CID139181773
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one
SMILESC[C@H]1CN2c3ccccc3C(=O)[C@@]23OCC[C@H]3O1
InChIInChI=1S/C14H15NO3/c1-9-8-15-11-5-3-2-4-10(11)13(16)14(15)12(18-9)6-7-17-14/h2-5,9,12H,6-8H2,1H3/t9-,12+,14+/m0/s1
InChIKeyMYKQGRATEKTMEP-MRCXROJRSA-N
XLogP1.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one?
The IUPAC name of (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one (CID 139181773) is (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one.
What is the SMILES notation for (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one?
The canonical SMILES for (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one is C[C@H]1CN2c3ccccc3C(=O)[C@@]23OCC[C@H]3O1.
What is the InChIKey of (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one?
The InChIKey is MYKQGRATEKTMEP-MRCXROJRSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-8-15-11-5-3-2-4-10(11)13(16)14(15)12(18-9)6-7-17-14/h2-5,9,12H,6-8H2,1H3/t9-,12+,14+/m0/s1.
What are the key properties of (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one?
(1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13R)-11-methyl-12,16-dioxa-9-azatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-trien-2-one is sourced from PubChem (CID 139181773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).