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

C17H11ClFN3 — CID 21431654

IUPAC8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
SMILESFc1ccccc1C1=NCc2cn[nH]c2-c2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFN3/c18-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)19)20-8-10-9-21-22-16(10)12/h1-7,9H,8H2,(H,21,22)
InChIKeyKQEWDGCPVPIONQ-UHFFFAOYSA-N
MW311.75 g/mol
LogP4.22
Rot. Bonds1

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

8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine (PubChem CID 21431654) has the molecular formula C17H11ClFN3 and a molecular weight of 311.75 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
PubChem CID21431654
Molecular FormulaC17H11ClFN3
Molecular Weight311.75 g/mol
Exact Mass311.06
IUPAC Name8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
SMILESFc1ccccc1C1=NCc2cn[nH]c2-c2ccc(Cl)cc21
InChIInChI=1S/C17H11ClFN3/c18-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)19)20-8-10-9-21-22-16(10)12/h1-7,9H,8H2,(H,21,22)
InChIKeyKQEWDGCPVPIONQ-UHFFFAOYSA-N
XLogP4.22
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine (CID 21431654) is 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine is Fc1ccccc1C1=NCc2cn[nH]c2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine?
The InChIKey is KQEWDGCPVPIONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3/c18-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)19)20-8-10-9-21-22-16(10)12/h1-7,9H,8H2,(H,21,22).
What are the key properties of 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine?
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine has a molecular weight of 311.75 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine is sourced from PubChem (CID 21431654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).