5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C22H26FN5O4 — CID 93332100

IUPAC5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H26FN5O4/c1-15(21(30)26-9-11-32-12-10-26)24-20(29)18-13-19-22(31)27(7-2-8-28(19)25-18)14-16-3-5-17(23)6-4-16/h3-6,13,15H,2,7-12,14H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeyUORZEBJFAJQYOT-HNNXBMFYSA-N
MW443.48 g/mol
LogP1.05
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 93332100) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID93332100
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H26FN5O4/c1-15(21(30)26-9-11-32-12-10-26)24-20(29)18-13-19-22(31)27(7-2-8-28(19)25-18)14-16-3-5-17(23)6-4-16/h3-6,13,15H,2,7-12,14H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeyUORZEBJFAJQYOT-HNNXBMFYSA-N
XLogP1.05
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 93332100) is 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)N1CCOCC1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is UORZEBJFAJQYOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-15(21(30)26-9-11-32-12-10-26)24-20(29)18-13-19-22(31)27(7-2-8-28(19)25-18)14-16-3-5-17(23)6-4-16/h3-6,13,15H,2,7-12,14H2,1H3,(H,24,29)/t15-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 93332100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).