4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine

C20H17ClFN5O — CID 170547205

IUPAC4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C20H17ClFN5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25)
InChIKeyNJNYCEFVGNKLCG-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.21
Rot. Bonds2

About 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine

4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 170547205) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID170547205
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C20H17ClFN5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25)
InChIKeyNJNYCEFVGNKLCG-UHFFFAOYSA-N
XLogP4.21
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (CID 170547205) is 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is Fc1cccc(Cl)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is NJNYCEFVGNKLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25).
What are the key properties of 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 397.84 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 170547205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).