1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine

C18H17BrFN5 — CID 166071224

IUPAC1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine
SMILESFNNc1cc2c(N3CCCCc4ccccc43)ncnc2cc1Br
InChIInChI=1S/C18H17BrFN5/c19-14-10-15-13(9-16(14)23-24-20)18(22-11-21-15)25-8-4-3-6-12-5-1-2-7-17(12)25/h1-2,5,7,9-11,23-24H,3-4,6,8H2
InChIKeyKKOCZYHGMDVJJE-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.67
Rot. Bonds3

About 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine

1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine (PubChem CID 166071224) has the molecular formula C18H17BrFN5 and a molecular weight of 402.27 g/mol. Its IUPAC name is 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine.

Molecular Properties

Compound Name1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine
PubChem CID166071224
Molecular FormulaC18H17BrFN5
Molecular Weight402.27 g/mol
Exact Mass401.07
IUPAC Name1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine
SMILESFNNc1cc2c(N3CCCCc4ccccc43)ncnc2cc1Br
InChIInChI=1S/C18H17BrFN5/c19-14-10-15-13(9-16(14)23-24-20)18(22-11-21-15)25-8-4-3-6-12-5-1-2-7-17(12)25/h1-2,5,7,9-11,23-24H,3-4,6,8H2
InChIKeyKKOCZYHGMDVJJE-UHFFFAOYSA-N
XLogP4.67
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine?
The IUPAC name of 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine (CID 166071224) is 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine.
What is the SMILES notation for 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine?
The canonical SMILES for 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine is FNNc1cc2c(N3CCCCc4ccccc43)ncnc2cc1Br.
What is the InChIKey of 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine?
The InChIKey is KKOCZYHGMDVJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5/c19-14-10-15-13(9-16(14)23-24-20)18(22-11-21-15)25-8-4-3-6-12-5-1-2-7-17(12)25/h1-2,5,7,9-11,23-24H,3-4,6,8H2.
What are the key properties of 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine?
1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine has a molecular weight of 402.27 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine is sourced from PubChem (CID 166071224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).