5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C25H29FN4O2 — CID 142566955

IUPAC5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-18-15-23-25(31)29(13-6-14-30(23)28-18)17-20-9-10-21(16-22(20)26)32-24(11-12-27-2)19-7-4-3-5-8-19/h3-5,7-10,15-16,24,27H,6,11-14,17H2,1-2H3/t24-/m0/s1
InChIKeyTWOXHEPRFOVUEU-DEOSSOPVSA-N
MW436.53 g/mol
LogP4.11
Rot. Bonds8

About 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142566955) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142566955
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-18-15-23-25(31)29(13-6-14-30(23)28-18)17-20-9-10-21(16-22(20)26)32-24(11-12-27-2)19-7-4-3-5-8-19/h3-5,7-10,15-16,24,27H,6,11-14,17H2,1-2H3/t24-/m0/s1
InChIKeyTWOXHEPRFOVUEU-DEOSSOPVSA-N
XLogP4.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142566955) is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is TWOXHEPRFOVUEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-18-15-23-25(31)29(13-6-14-30(23)28-18)17-20-9-10-21(16-22(20)26)32-24(11-12-27-2)19-7-4-3-5-8-19/h3-5,7-10,15-16,24,27H,6,11-14,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 436.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).