3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

C14H16FN3 — CID 4007670

IUPAC3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1[nH]nc2c1CCCCN2
InChIInChI=1S/C14H16FN3/c15-12-7-2-1-5-10(12)9-13-11-6-3-4-8-16-14(11)18-17-13/h1-2,5,7H,3-4,6,8-9H2,(H2,16,17,18)
InChIKeySQFIDGTXQBOYJR-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.89
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine

3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (PubChem CID 4007670) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
PubChem CID4007670
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1[nH]nc2c1CCCCN2
InChIInChI=1S/C14H16FN3/c15-12-7-2-1-5-10(12)9-13-11-6-3-4-8-16-14(11)18-17-13/h1-2,5,7H,3-4,6,8-9H2,(H2,16,17,18)
InChIKeySQFIDGTXQBOYJR-UHFFFAOYSA-N
XLogP2.89
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107359
3-naphthalen-2-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3481970
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3986961
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
4-chloro-2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63350942
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135
N-[(2-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388826
3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
3-thiophen-3-yl-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 4666902
[2-[(2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]hydrazine
CID 63351433
4-[(2-fluorophenyl)methyl]pyridine
CID 23294432

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (CID 4007670) is 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is Fc1ccccc1Cc1[nH]nc2c1CCCCN2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
The InChIKey is SQFIDGTXQBOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c15-12-7-2-1-5-10(12)9-13-11-6-3-4-8-16-14(11)18-17-13/h1-2,5,7H,3-4,6,8-9H2,(H2,16,17,18).
What are the key properties of 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine?
3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine has a molecular weight of 245.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine is sourced from PubChem (CID 4007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).