(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H23FN4O — CID 97381902

IUPAC(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3C[C@@H](COCc3ccccn3)C2)cc1
InChIInChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2/t18-/m0/s1
InChIKeyNJXSFNXQRGXNBL-SFHVURJKSA-N
MW366.44 g/mol
LogP3.27
Rot. Bonds6

About (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 97381902) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID97381902
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3C[C@@H](COCc3ccccn3)C2)cc1
InChIInChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2/t18-/m0/s1
InChIKeyNJXSFNXQRGXNBL-SFHVURJKSA-N
XLogP3.27
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 97381902) is (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Fc1ccc(CN2Cc3ccnn3C[C@@H](COCc3ccccn3)C2)cc1.
What is the InChIKey of (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NJXSFNXQRGXNBL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2/t18-/m0/s1.
What are the key properties of (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 366.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).