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

C18H15ClFN3 — CID 21431640

IUPAC8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine
SMILESCn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)NC2
InChIInChI=1S/C18H15ClFN3/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/h2-8,10,17,21H,9H2,1H3
InChIKeyYSURGHBZXMOQKC-UHFFFAOYSA-N
MW327.79 g/mol
LogP4.07
Rot. Bonds1

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

8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine (PubChem CID 21431640) has the molecular formula C18H15ClFN3 and a molecular weight of 327.79 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine
PubChem CID21431640
Molecular FormulaC18H15ClFN3
Molecular Weight327.79 g/mol
Exact Mass327.09
IUPAC Name8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine
SMILESCn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)NC2
InChIInChI=1S/C18H15ClFN3/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/h2-8,10,17,21H,9H2,1H3
InChIKeyYSURGHBZXMOQKC-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine (CID 21431640) is 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine is Cn1ncc2c1-c1ccc(Cl)cc1C(c1ccccc1F)NC2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine?
The InChIKey is YSURGHBZXMOQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3/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/h2-8,10,17,21H,9H2,1H3.
What are the key properties of 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine?
8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine has a molecular weight of 327.79 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrazolo[4,5-d][2]benzazepine is sourced from PubChem (CID 21431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).