(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine

C16H11Br2ClFN — CID 134869679

IUPAC(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine
SMILESFc1ccccc1C1=NC[C@@H](Br)[C@H](Br)c2ccc(Cl)cc21
InChIInChI=1S/C16H11Br2ClFN/c17-13-8-21-16(11-3-1-2-4-14(11)20)12-7-9(19)5-6-10(12)15(13)18/h1-7,13,15H,8H2/t13-,15-/m1/s1
InChIKeyOGMMTCNIPYALPZ-UKRRQHHQSA-N
MW431.53 g/mol
LogP5.53
Rot. Bonds1

About (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine

(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine (PubChem CID 134869679) has the molecular formula C16H11Br2ClFN and a molecular weight of 431.53 g/mol. Its IUPAC name is (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine.

Molecular Properties

Compound Name(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine
PubChem CID134869679
Molecular FormulaC16H11Br2ClFN
Molecular Weight431.53 g/mol
Exact Mass428.89
IUPAC Name(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine
SMILESFc1ccccc1C1=NC[C@@H](Br)[C@H](Br)c2ccc(Cl)cc21
InChIInChI=1S/C16H11Br2ClFN/c17-13-8-21-16(11-3-1-2-4-14(11)20)12-7-9(19)5-6-10(12)15(13)18/h1-7,13,15H,8H2/t13-,15-/m1/s1
InChIKeyOGMMTCNIPYALPZ-UKRRQHHQSA-N
XLogP5.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine?
The IUPAC name of (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine (CID 134869679) is (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine.
What is the SMILES notation for (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine?
The canonical SMILES for (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine is Fc1ccccc1C1=NC[C@@H](Br)[C@H](Br)c2ccc(Cl)cc21.
What is the InChIKey of (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine?
The InChIKey is OGMMTCNIPYALPZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H11Br2ClFN/c17-13-8-21-16(11-3-1-2-4-14(11)20)12-7-9(19)5-6-10(12)15(13)18/h1-7,13,15H,8H2/t13-,15-/m1/s1.
What are the key properties of (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine?
(4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine has a molecular weight of 431.53 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dibromo-8-chloro-1-(2-fluorophenyl)-4,5-dihydro-3H-2-benzazepine is sourced from PubChem (CID 134869679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).