N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H29F3N2O4 — CID 44529585

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O2.C2HF3O2/c1-30-25-10-8-19-15-22(6-5-20(19)17-25)26(29)27-23-9-7-18-11-13-28(24-3-2-4-24)14-12-21(18)16-23;3-2(4,5)1(6)7/h5-10,15-17,24H,2-4,11-14H2,1H3,(H,27,29);(H,6,7)
InChIKeySXRBZKBYFMGZPH-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.69
Rot. Bonds4

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529585) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44529585
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O2.C2HF3O2/c1-30-25-10-8-19-15-22(6-5-20(19)17-25)26(29)27-23-9-7-18-11-13-28(24-3-2-4-24)14-12-21(18)16-23;3-2(4,5)1(6)7/h5-10,15-17,24H,2-4,11-14H2,1H3,(H,27,29);(H,6,7)
InChIKeySXRBZKBYFMGZPH-UHFFFAOYSA-N
XLogP5.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44529585) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2cc(C(=O)Nc3ccc4c(c3)CCN(C3CCC3)CC4)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXRBZKBYFMGZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.C2HF3O2/c1-30-25-10-8-19-15-22(6-5-20(19)17-25)26(29)27-23-9-7-18-11-13-28(24-3-2-4-24)14-12-21(18)16-23;3-2(4,5)1(6)7/h5-10,15-17,24H,2-4,11-14H2,1H3,(H,27,29);(H,6,7).
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.54 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-6-methoxynaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).