1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H31FN4O — CID 166878214

About 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 166878214) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 166878214
• Molecular Formula: C26H31FN4O
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.25
• IUPAC Name: 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CC(=O)N1CC=C(c2ccc3c(c2)C(Nc2ccc(F)c(C)c2)CCN/C3=C(/C)N)CC1
• InChI: InChI=1S/C26H31FN4O/c1-16-14-21(5-7-24(16)27)30-25-8-11-29-26(17(2)28)22-6-4-20(15-23(22)25)19-9-12-31(13-10-19)18(3)32/h4-7,9,14-15,25,29-30H,8,10-13,28H2,1-3H3/b26-17-
• InChIKey: PGGTZVWLBIMOSV-ONUIUJJFSA-N
• XLogP: 4.56
• TPSA: 70.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 166878214) is 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2ccc3c(c2)C(Nc2ccc(F)c(C)c2)CCN/C3=C(/C)N)CC1.

What is the InChIKey of 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is PGGTZVWLBIMOSV-ONUIUJJFSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-16-14-21(5-7-24(16)27)30-25-8-11-29-26(17(2)28)22-6-4-20(15-23(22)25)19-9-12-31(13-10-19)18(3)32/h4-7,9,14-15,25,29-30H,8,10-13,28H2,1-3H3/b26-17-.

What are the key properties of 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 434.56 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 166878214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).