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

C26H28F2N4O3 — CID 71624752

IUPAC3-tert-butyl-5-[3-(2,4-difluorophenyl)-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-c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N4O3/c1-26(2,3)24-22-23(32(31-24)10-5-11-33)25(34)29-14-20(30-22)15-6-9-21(35-4)18(12-15)17-8-7-16(27)13-19(17)28/h6-9,12-13,33H,5,10-11,14H2,1-4H3,(H,29,34)
InChIKeyVPVDKHHTSRRQIC-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.38
Rot. Bonds6

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

3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624752) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624752
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name3-tert-butyl-5-[3-(2,4-difluorophenyl)-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-c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N4O3/c1-26(2,3)24-22-23(32(31-24)10-5-11-33)25(34)29-14-20(30-22)15-6-9-21(35-4)18(12-15)17-8-7-16(27)13-19(17)28/h6-9,12-13,33H,5,10-11,14H2,1-4H3,(H,29,34)
InChIKeyVPVDKHHTSRRQIC-UHFFFAOYSA-N
XLogP4.38
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-fluoro-N-hydroxybenzamide
CID 136645404
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-2-fluoro-N-hydroxybenzamide
CID 136985296
5-(3,4-Dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624639
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624751
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
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624754
3-Tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624755
3-Tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624869
4-[5-[3-Tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid
CID 71624870
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624871
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624872
3-Tert-butyl-1-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624994

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624752) is 3-tert-butyl-5-[3-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-c1ccc(F)cc1F.
What is the InChIKey of 3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is VPVDKHHTSRRQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-26(2,3)24-22-23(32(31-24)10-5-11-33)25(34)29-14-20(30-22)15-6-9-21(35-4)18(12-15)17-8-7-16(27)13-19(17)28/h6-9,12-13,33H,5,10-11,14H2,1-4H3,(H,29,34).
What are the key properties of 3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 482.53 g/mol, XLogP of 4.38, 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-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).