1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C21H21F2N3O — CID 5112174

IUPAC1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1cccc(Cc2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1
InChIInChI=1S/C21H21F2N3O/c1-27-16-6-4-5-14(11-16)12-19-17-7-2-3-10-24-21(17)26(25-19)20-9-8-15(22)13-18(20)23/h4-6,8-9,11,13,24H,2-3,7,10,12H2,1H3
InChIKeyTYSBLIBNRWFDQU-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.50
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5112174) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5112174
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1cccc(Cc2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1
InChIInChI=1S/C21H21F2N3O/c1-27-16-6-4-5-14(11-16)12-19-17-7-2-3-10-24-21(17)26(25-19)20-9-8-15(22)13-18(20)23/h4-6,8-9,11,13,24H,2-3,7,10,12H2,1H3
InChIKeyTYSBLIBNRWFDQU-UHFFFAOYSA-N
XLogP4.50
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5112174) is 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is COc1cccc(Cc2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is TYSBLIBNRWFDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-27-16-6-4-5-14(11-16)12-19-17-7-2-3-10-24-21(17)26(25-19)20-9-8-15(22)13-18(20)23/h4-6,8-9,11,13,24H,2-3,7,10,12H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 369.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5112174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).