2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C22H25FN4O4 — CID 20886562

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C(c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN4O4/c23-17-4-2-16(3-5-17)15-26-8-1-9-27-19(21(26)29)14-18(24-27)20(28)25-10-6-22(7-11-25)30-12-13-31-22/h2-5,14H,1,6-13,15H2
InChIKeyIJWWLJZDJTYOSV-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.05
Rot. Bonds3

About 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 20886562) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID20886562
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESO=C(c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN4O4/c23-17-4-2-16(3-5-17)15-26-8-1-9-27-19(21(26)29)14-18(24-27)20(28)25-10-6-22(7-11-25)30-12-13-31-22/h2-5,14H,1,6-13,15H2
InChIKeyIJWWLJZDJTYOSV-UHFFFAOYSA-N
XLogP2.05
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 20886562) is 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is O=C(c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is IJWWLJZDJTYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-17-4-2-16(3-5-17)15-26-8-1-9-27-19(21(26)29)14-18(24-27)20(28)25-10-6-22(7-11-25)30-12-13-31-22/h2-5,14H,1,6-13,15H2.
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 428.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(4-fluorophenyl)methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 20886562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).