8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine

C18H13ClFN3 — CID 21431626

IUPAC8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine
SMILESCn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)N=C2
InChIInChI=1S/C18H13ClFN3/c1-23-18-11(10-22-23)9-21-17(14-4-2-3-5-16(14)20)15-8-12(19)6-7-13(15)18/h2-10,17H,1H3
InChIKeyRIZRQHFJNXHKKN-UHFFFAOYSA-N
MW325.77 g/mol
LogP4.40
Rot. Bonds1

About 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine

8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine (PubChem CID 21431626) has the molecular formula C18H13ClFN3 and a molecular weight of 325.77 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine
PubChem CID21431626
Molecular FormulaC18H13ClFN3
Molecular Weight325.77 g/mol
Exact Mass325.08
IUPAC Name8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine
SMILESCn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)N=C2
InChIInChI=1S/C18H13ClFN3/c1-23-18-11(10-22-23)9-21-17(14-4-2-3-5-16(14)20)15-8-12(19)6-7-13(15)18/h2-10,17H,1H3
InChIKeyRIZRQHFJNXHKKN-UHFFFAOYSA-N
XLogP4.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine (CID 21431626) is 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine is Cn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)N=C2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine?
The InChIKey is RIZRQHFJNXHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3/c1-23-18-11(10-22-23)9-21-17(14-4-2-3-5-16(14)20)15-8-12(19)6-7-13(15)18/h2-10,17H,1H3.
What are the key properties of 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine?
8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine has a molecular weight of 325.77 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-1-methyl-6H-pyrazolo[4,5-d][2]benzazepine is sourced from PubChem (CID 21431626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).