(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one

C14H22N2O3 — CID 71236105

IUPAC(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCNC(=O)N2CC(C)=C[C@@H]2[C@@H]1O
InChIInChI=1S/C14H22N2O3/c1-10-8-11-13(17)12(19-2)6-4-3-5-7-15-14(18)16(11)9-10/h4,6,8,11-13,17H,3,5,7,9H2,1-2H3,(H,15,18)/b6-4+/t11-,12+,13+/m1/s1
InChIKeyRCWPDFFHBWALPN-IEZGYGFOSA-N
MW266.34 g/mol
LogP1.05
Rot. Bonds1

About (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one

(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one (PubChem CID 71236105) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
PubChem CID71236105
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCNC(=O)N2CC(C)=C[C@@H]2[C@@H]1O
InChIInChI=1S/C14H22N2O3/c1-10-8-11-13(17)12(19-2)6-4-3-5-7-15-14(18)16(11)9-10/h4,6,8,11-13,17H,3,5,7,9H2,1-2H3,(H,15,18)/b6-4+/t11-,12+,13+/m1/s1
InChIKeyRCWPDFFHBWALPN-IEZGYGFOSA-N
XLogP1.05
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The IUPAC name of (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one (CID 71236105) is (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one is CO[C@H]1/C=C/CCCNC(=O)N2CC(C)=C[C@@H]2[C@@H]1O.
What is the InChIKey of (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
The InChIKey is RCWPDFFHBWALPN-IEZGYGFOSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-8-11-13(17)12(19-2)6-4-3-5-7-15-14(18)16(11)9-10/h4,6,8,11-13,17H,3,5,7,9H2,1-2H3,(H,15,18)/b6-4+/t11-,12+,13+/m1/s1.
What are the key properties of (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one?
(7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R)-10-hydroxy-9-methoxy-13-methyl-1,3-diazabicyclo[9.3.0]tetradeca-7,12-dien-2-one is sourced from PubChem (CID 71236105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).