8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

C15H22N4O3 — CID 56905489

IUPAC8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OCC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)O1
InChIInChI=1S/C15H22N4O3/c20-14-21-11-15(22-14)2-6-18(7-3-15)10-12-8-13-9-16-4-1-5-19(13)17-12/h8,16H,1-7,9-11H2
InChIKeyJWQTUBDJHAAINR-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.88
Rot. Bonds2

About 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one (PubChem CID 56905489) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
PubChem CID56905489
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OCC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)O1
InChIInChI=1S/C15H22N4O3/c20-14-21-11-15(22-14)2-6-18(7-3-15)10-12-8-13-9-16-4-1-5-19(13)17-12/h8,16H,1-7,9-11H2
InChIKeyJWQTUBDJHAAINR-UHFFFAOYSA-N
XLogP0.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one (CID 56905489) is 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one is O=C1OCC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)O1.
What is the InChIKey of 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is JWQTUBDJHAAINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-14-21-11-15(22-14)2-6-18(7-3-15)10-12-8-13-9-16-4-1-5-19(13)17-12/h8,16H,1-7,9-11H2.
What are the key properties of 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 306.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 56905489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).