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

C25H29FN4O3 — CID 142567032

IUPAC5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O3/c1-27-12-11-23(18-7-4-3-5-8-18)33-20-10-9-19(21(26)15-20)17-29-13-6-14-30-22(25(29)31)16-24(28-30)32-2/h3-5,7-10,15-16,23,27H,6,11-14,17H2,1-2H3/t23-/m0/s1
InChIKeyCCMNPRYBMDPNIR-QHCPKHFHSA-N
MW452.53 g/mol
LogP3.81
Rot. Bonds9

About 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-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-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142567032) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-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-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142567032
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H29FN4O3/c1-27-12-11-23(18-7-4-3-5-8-18)33-20-10-9-19(21(26)15-20)17-29-13-6-14-30-22(25(29)31)16-24(28-30)32-2/h3-5,7-10,15-16,23,27H,6,11-14,17H2,1-2H3/t23-/m0/s1
InChIKeyCCMNPRYBMDPNIR-QHCPKHFHSA-N
XLogP3.81
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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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-methoxy-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-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142567032) is 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-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-methoxy-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-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nc(OC)cc3C2=O)c(F)c1)c1ccccc1.
What is the InChIKey of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is CCMNPRYBMDPNIR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-27-12-11-23(18-7-4-3-5-8-18)33-20-10-9-19(21(26)15-20)17-29-13-6-14-30-22(25(29)31)16-24(28-30)32-2/h3-5,7-10,15-16,23,27H,6,11-14,17H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-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-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 452.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenyl]methyl]-2-methoxy-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142567032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).