8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C20H17ClF2N4O — CID 170547163

IUPAC8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCCC(C)Oc1cc2c(cc1F)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C20H17ClF2N4O/c1-3-10(2)28-17-8-15-11(7-14(17)23)19-16(9-24-27-19)26-20(25-15)18-12(21)5-4-6-13(18)22/h4-10H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyONEZDNXYOICVLC-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.69
Rot. Bonds4

About 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547163) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547163
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESCCC(C)Oc1cc2c(cc1F)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2
InChIInChI=1S/C20H17ClF2N4O/c1-3-10(2)28-17-8-15-11(7-14(17)23)19-16(9-24-27-19)26-20(25-15)18-12(21)5-4-6-13(18)22/h4-10H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyONEZDNXYOICVLC-UHFFFAOYSA-N
XLogP5.69
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547163) is 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is CCC(C)Oc1cc2c(cc1F)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.
What is the InChIKey of 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is ONEZDNXYOICVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c1-3-10(2)28-17-8-15-11(7-14(17)23)19-16(9-24-27-19)26-20(25-15)18-12(21)5-4-6-13(18)22/h4-10H,3H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 402.83 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).