5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C22H28FN5O3 — CID 53007960

IUPAC5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C22H28FN5O3/c23-18-5-1-4-17(14-18)16-27-8-3-9-28-20(22(27)30)15-19(25-28)21(29)24-6-2-7-26-10-12-31-13-11-26/h1,4-5,14-15H,2-3,6-13,16H2,(H,24,29)
InChIKeyRJNNCJDNZPJWRY-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.52
Rot. Bonds7

About 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53007960) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID53007960
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C22H28FN5O3/c23-18-5-1-4-17(14-18)16-27-8-3-9-28-20(22(27)30)15-19(25-28)21(29)24-6-2-7-26-10-12-31-13-11-26/h1,4-5,14-15H,2-3,6-13,16H2,(H,24,29)
InChIKeyRJNNCJDNZPJWRY-UHFFFAOYSA-N
XLogP1.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53007960) is 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCCCN1CCOCC1)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is RJNNCJDNZPJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c23-18-5-1-4-17(14-18)16-27-8-3-9-28-20(22(27)30)15-19(25-28)21(29)24-6-2-7-26-10-12-31-13-11-26/h1,4-5,14-15H,2-3,6-13,16H2,(H,24,29).
What are the key properties of 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53007960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).