1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone

C26H23F2N5O — CID 71585518

IUPAC1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESNc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C26H23F2N5O/c27-21-6-1-18(2-7-21)25-30-26(19-3-8-22(28)9-4-19)33(31-25)16-24(34)32-13-11-17-5-10-23(29)15-20(17)12-14-32/h1-10,15H,11-14,16,29H2
InChIKeyRVUZRVAPCIGRGG-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.10
Rot. Bonds4

About 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone

1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 71585518) has the molecular formula C26H23F2N5O and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID71585518
Molecular FormulaC26H23F2N5O
Molecular Weight459.50 g/mol
Exact Mass459.19
IUPAC Name1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESNc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C26H23F2N5O/c27-21-6-1-18(2-7-21)25-30-26(19-3-8-22(28)9-4-19)33(31-25)16-24(34)32-13-11-17-5-10-23(29)15-20(17)12-14-32/h1-10,15H,11-14,16,29H2
InChIKeyRVUZRVAPCIGRGG-UHFFFAOYSA-N
XLogP4.10
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone (CID 71585518) is 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone is Nc1ccc2c(c1)CCN(C(=O)Cn1nc(-c3ccc(F)cc3)nc1-c1ccc(F)cc1)CC2.
What is the InChIKey of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is RVUZRVAPCIGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O/c27-21-6-1-18(2-7-21)25-30-26(19-3-8-22(28)9-4-19)33(31-25)16-24(34)32-13-11-17-5-10-23(29)15-20(17)12-14-32/h1-10,15H,11-14,16,29H2.
What are the key properties of 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone?
1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 459.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 71585518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).