(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one

C13H14N2O4 — CID 155030123

IUPAC(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one
SMILESCOc1cc2c(cc1O)NC1O[C@]13CCCN3C2=O
InChIInChI=1S/C13H14N2O4/c1-18-10-5-7-8(6-9(10)16)14-12-13(19-12)3-2-4-15(13)11(7)17/h5-6,12,14,16H,2-4H2,1H3/t12?,13-/m1/s1
InChIKeyIZOHQWXYJZOPHU-ZGTCLIOFSA-N
MW262.26 g/mol
LogP1.11
Rot. Bonds1

About (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one

(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one (PubChem CID 155030123) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one
PubChem CID155030123
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one
SMILESCOc1cc2c(cc1O)NC1O[C@]13CCCN3C2=O
InChIInChI=1S/C13H14N2O4/c1-18-10-5-7-8(6-9(10)16)14-12-13(19-12)3-2-4-15(13)11(7)17/h5-6,12,14,16H,2-4H2,1H3/t12?,13-/m1/s1
InChIKeyIZOHQWXYJZOPHU-ZGTCLIOFSA-N
XLogP1.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one (CID 155030123) is (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one is COc1cc2c(cc1O)NC1O[C@]13CCCN3C2=O.
What is the InChIKey of (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is IZOHQWXYJZOPHU-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-10-5-7-8(6-9(10)16)14-12-13(19-12)3-2-4-15(13)11(7)17/h5-6,12,14,16H,2-4H2,1H3/t12?,13-/m1/s1.
What are the key properties of (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one?
(5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 262.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-hydroxy-13-methoxy-4-oxa-2,9-diazatetracyclo[9.4.0.03,5.05,9]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 155030123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).