7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C21H23F3N2O3 — CID 110201065

IUPAC7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C21H23F3N2O3/c1-26-11-4-2-3-8-19(27)17-12-14(9-10-18(17)26)20(28)25-15-6-5-7-16(13-15)29-21(22,23)24/h5-7,9-10,12-13,19,27H,2-4,8,11H2,1H3,(H,25,28)
InChIKeyBHXDEECZRAQGAA-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.88
Rot. Bonds3

About 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201065) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201065
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C21H23F3N2O3/c1-26-11-4-2-3-8-19(27)17-12-14(9-10-18(17)26)20(28)25-15-6-5-7-16(13-15)29-21(22,23)24/h5-7,9-10,12-13,19,27H,2-4,8,11H2,1H3,(H,25,28)
InChIKeyBHXDEECZRAQGAA-UHFFFAOYSA-N
XLogP4.88
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201065) is 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)Nc3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is BHXDEECZRAQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-26-11-4-2-3-8-19(27)17-12-14(9-10-18(17)26)20(28)25-15-6-5-7-16(13-15)29-21(22,23)24/h5-7,9-10,12-13,19,27H,2-4,8,11H2,1H3,(H,25,28).
What are the key properties of 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-N-[3-(trifluoromethoxy)phenyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).