[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine

C17H17F2N5 — CID 163302680

IUPAC[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
SMILES[H]/N=C/C1=CN(CCCC)C(c2c(F)cccc2F)=Nc2cn[nH]c21
InChIInChI=1S/C17H17F2N5/c1-2-3-7-24-10-11(8-20)16-14(9-21-23-16)22-17(24)15-12(18)5-4-6-13(15)19/h4-6,8-10,20H,2-3,7H2,1H3,(H,21,23)/b20-8+
InChIKeyCKTHMSHSTHKCLM-DNTJNYDQSA-N
MW329.35 g/mol
LogP3.87
Rot. Bonds5

About [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine

[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine (PubChem CID 163302680) has the molecular formula C17H17F2N5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine.

Molecular Properties

Compound Name[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
PubChem CID163302680
Molecular FormulaC17H17F2N5
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine
SMILES[H]/N=C/C1=CN(CCCC)C(c2c(F)cccc2F)=Nc2cn[nH]c21
InChIInChI=1S/C17H17F2N5/c1-2-3-7-24-10-11(8-20)16-14(9-21-23-16)22-17(24)15-12(18)5-4-6-13(15)19/h4-6,8-10,20H,2-3,7H2,1H3,(H,21,23)/b20-8+
InChIKeyCKTHMSHSTHKCLM-DNTJNYDQSA-N
XLogP3.87
TPSA68.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The IUPAC name of [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine (CID 163302680) is [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine.
What is the SMILES notation for [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The canonical SMILES for [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine is [H]/N=C/C1=CN(CCCC)C(c2c(F)cccc2F)=Nc2cn[nH]c21.
What is the InChIKey of [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
The InChIKey is CKTHMSHSTHKCLM-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H17F2N5/c1-2-3-7-24-10-11(8-20)16-14(9-21-23-16)22-17(24)15-12(18)5-4-6-13(15)19/h4-6,8-10,20H,2-3,7H2,1H3,(H,21,23)/b20-8+.
What are the key properties of [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine?
[6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine has a molecular weight of 329.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-butyl-5-(2,6-difluorophenyl)-1H-pyrazolo[4,5-d][1,3]diazepin-8-yl]methanimine is sourced from PubChem (CID 163302680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).