3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C26H29FN4O3 — CID 71624753

IUPAC3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)24-22-23(31(30-24)12-7-13-32)25(33)28-15-20(29-22)16-10-11-21(34-4)18(14-16)17-8-5-6-9-19(17)27/h5-6,8-11,14,32H,7,12-13,15H2,1-4H3,(H,28,33)
InChIKeySAIAYWVOMQPPPV-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.24
Rot. Bonds6

About 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624753) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624753
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)24-22-23(31(30-24)12-7-13-32)25(33)28-15-20(29-22)16-10-11-21(34-4)18(14-16)17-8-5-6-9-19(17)27/h5-6,8-11,14,32H,7,12-13,15H2,1-4H3,(H,28,33)
InChIKeySAIAYWVOMQPPPV-UHFFFAOYSA-N
XLogP4.24
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624753) is 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1F.
What is the InChIKey of 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is SAIAYWVOMQPPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-26(2,3)24-22-23(31(30-24)12-7-13-32)25(33)28-15-20(29-22)16-10-11-21(34-4)18(14-16)17-8-5-6-9-19(17)27/h5-6,8-11,14,32H,7,12-13,15H2,1-4H3,(H,28,33).
What are the key properties of 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 464.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).