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

C16H25N5O2 — CID 56897363

IUPAC3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)OC1=O
InChIInChI=1S/C16H25N5O2/c1-19-12-16(23-15(19)22)3-7-20(8-4-16)11-13-9-14-10-17-5-2-6-21(14)18-13/h9,17H,2-8,10-12H2,1H3
InChIKeyIMMZQDZGRFUFIB-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.79
Rot. Bonds2

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

3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 56897363) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID56897363
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)OC1=O
InChIInChI=1S/C16H25N5O2/c1-19-12-16(23-15(19)22)3-7-20(8-4-16)11-13-9-14-10-17-5-2-6-21(14)18-13/h9,17H,2-8,10-12H2,1H3
InChIKeyIMMZQDZGRFUFIB-UHFFFAOYSA-N
XLogP0.79
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 56897363) is 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CC2(CCN(Cc3cc4n(n3)CCCNC4)CC2)OC1=O.
What is the InChIKey of 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IMMZQDZGRFUFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19-12-16(23-15(19)22)3-7-20(8-4-16)11-13-9-14-10-17-5-2-6-21(14)18-13/h9,17H,2-8,10-12H2,1H3.
What are the key properties of 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56897363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).