1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone

C15H22N2O2 — CID 10445427

IUPAC1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
SMILESCOC1=CC2CN(C)CCN(C(C)=O)C/C=C/2C=C1
InChIInChI=1S/C15H22N2O2/c1-12(18)17-7-6-13-4-5-15(19-3)10-14(13)11-16(2)8-9-17/h4-6,10,14H,7-9,11H2,1-3H3/b13-6+
InChIKeyHCIBWPIDUKBEIC-AWNIVKPZSA-N
MW262.35 g/mol
LogP1.42
Rot. Bonds1

About 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone

1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone (PubChem CID 10445427) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
PubChem CID10445427
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone
SMILESCOC1=CC2CN(C)CCN(C(C)=O)C/C=C/2C=C1
InChIInChI=1S/C15H22N2O2/c1-12(18)17-7-6-13-4-5-15(19-3)10-14(13)11-16(2)8-9-17/h4-6,10,14H,7-9,11H2,1-3H3/b13-6+
InChIKeyHCIBWPIDUKBEIC-AWNIVKPZSA-N
XLogP1.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The IUPAC name of 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone (CID 10445427) is 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone.
What is the SMILES notation for 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The canonical SMILES for 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone is COC1=CC2CN(C)CCN(C(C)=O)C/C=C/2C=C1.
What is the InChIKey of 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
The InChIKey is HCIBWPIDUKBEIC-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(18)17-7-6-13-4-5-15(19-3)10-14(13)11-16(2)8-9-17/h4-6,10,14H,7-9,11H2,1-3H3/b13-6+.
What are the key properties of 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone?
1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E)-10-methoxy-2-methyl-3,4,6,11a-tetrahydro-1H-2,5-benzodiazonin-5-yl]ethanone is sourced from PubChem (CID 10445427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).