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;dihydrochloride

C15H24Cl2N4O3 — CID 154895140

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;dihydrochloride
SMILESCl.Cl.O=C1OCC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)O1
InChIInChI=1S/C15H22N4O3.2ClH/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;2*1H
InChIKeyHDBBBNIBLJYKLQ-UHFFFAOYSA-N
MW379.29 g/mol
LogP1.72
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;dihydrochloride

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;dihydrochloride (PubChem CID 154895140) has the molecular formula C15H24Cl2N4O3 and a molecular weight of 379.29 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;dihydrochloride.

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;dihydrochloride
PubChem CID154895140
Molecular FormulaC15H24Cl2N4O3
Molecular Weight379.29 g/mol
Exact Mass378.12
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;dihydrochloride
SMILESCl.Cl.O=C1OCC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)O1
InChIInChI=1S/C15H22N4O3.2ClH/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;2*1H
InChIKeyHDBBBNIBLJYKLQ-UHFFFAOYSA-N
XLogP1.72
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 51.72
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;dihydrochloride 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;dihydrochloride?
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;dihydrochloride (CID 154895140) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is HDBBBNIBLJYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.2ClH/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;2*1H.
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;dihydrochloride?
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;dihydrochloride has a molecular weight of 379.29 g/mol, XLogP of 1.72, 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;dihydrochloride is sourced from PubChem (CID 154895140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).