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

C21H26FN5O3 — CID 50797946

IUPAC5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H26FN5O3/c22-17-4-2-16(3-5-17)15-26-7-1-8-27-19(21(26)29)14-18(24-27)20(28)23-6-9-25-10-12-30-13-11-25/h2-5,14H,1,6-13,15H2,(H,23,28)
InChIKeyTUIIMYPLWLCXQO-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.13
Rot. Bonds6

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

5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50797946) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50797946
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H26FN5O3/c22-17-4-2-16(3-5-17)15-26-7-1-8-27-19(21(26)29)14-18(24-27)20(28)23-6-9-25-10-12-30-13-11-25/h2-5,14H,1,6-13,15H2,(H,23,28)
InChIKeyTUIIMYPLWLCXQO-UHFFFAOYSA-N
XLogP1.13
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.13
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-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50797946) is 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is TUIIMYPLWLCXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-17-4-2-16(3-5-17)15-26-7-1-8-27-19(21(26)29)14-18(24-27)20(28)23-6-9-25-10-12-30-13-11-25/h2-5,14H,1,6-13,15H2,(H,23,28).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.13, 6 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-(2-morpholin-4-ylethyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50797946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).