5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C20H18ClFN4O — CID 135461411

IUPAC5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(F)c(OC(C)C)cc1N2
InChIInChI=1S/C20H18ClFN4O/c1-10(2)27-17-9-16-13(8-15(17)22)19(12-6-4-5-7-14(12)21)24-18-11(3)25-26-20(18)23-16/h4-10H,1-3H3,(H2,23,25,26)
InChIKeyJCSLLLNFNJVQPH-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.52
Rot. Bonds3

About 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135461411) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135461411
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(F)c(OC(C)C)cc1N2
InChIInChI=1S/C20H18ClFN4O/c1-10(2)27-17-9-16-13(8-15(17)22)19(12-6-4-5-7-14(12)21)24-18-11(3)25-26-20(18)23-16/h4-10H,1-3H3,(H2,23,25,26)
InChIKeyJCSLLLNFNJVQPH-UHFFFAOYSA-N
XLogP5.52
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135461411) is 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(F)c(OC(C)C)cc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is JCSLLLNFNJVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-10(2)27-17-9-16-13(8-15(17)22)19(12-6-4-5-7-14(12)21)24-18-11(3)25-26-20(18)23-16/h4-10H,1-3H3,(H2,23,25,26).
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 384.84 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-3-methyl-8-propan-2-yloxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135461411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).