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

C24H27FN4O2 — CID 142566990

IUPAC5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C24H27FN4O2/c1-26-12-11-23(18-6-3-2-4-7-18)31-20-9-8-19(21(25)16-20)17-28-14-5-15-29-22(24(28)30)10-13-27-29/h2-4,6-10,13,16,23,26H,5,11-12,14-15,17H2,1H3/t23-/m0/s1
InChIKeyWLFVMCPQDAAMBL-QHCPKHFHSA-N
MW422.50 g/mol
LogP3.80
Rot. Bonds8

About 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142566990) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142566990
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C24H27FN4O2/c1-26-12-11-23(18-6-3-2-4-7-18)31-20-9-8-19(21(25)16-20)17-28-14-5-15-29-22(24(28)30)10-13-27-29/h2-4,6-10,13,16,23,26H,5,11-12,14-15,17H2,1H3/t23-/m0/s1
InChIKeyWLFVMCPQDAAMBL-QHCPKHFHSA-N
XLogP3.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.80
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]-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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142566990) is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]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]-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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nccc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is WLFVMCPQDAAMBL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-26-12-11-23(18-6-3-2-4-7-18)31-20-9-8-19(21(25)16-20)17-28-14-5-15-29-22(24(28)30)10-13-27-29/h2-4,6-10,13,16,23,26H,5,11-12,14-15,17H2,1H3/t23-/m0/s1.
What are the key properties of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 422.50 g/mol, XLogP of 3.80, 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]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142566990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).