3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C19H28N4O2 — CID 172661294

IUPAC3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CN2CCc3[nH]nc(C4CC4)c3CC2)CC12CCNCC2
InChIInChI=1S/C19H28N4O2/c24-18-19(5-7-20-8-6-19)11-14(25-18)12-23-9-3-15-16(4-10-23)21-22-17(15)13-1-2-13/h13-14,20H,1-12H2,(H,21,22)
InChIKeyVQSDZBFFHAGFMS-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.37
Rot. Bonds3

About 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172661294) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172661294
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CN2CCc3[nH]nc(C4CC4)c3CC2)CC12CCNCC2
InChIInChI=1S/C19H28N4O2/c24-18-19(5-7-20-8-6-19)11-14(25-18)12-23-9-3-15-16(4-10-23)21-22-17(15)13-1-2-13/h13-14,20H,1-12H2,(H,21,22)
InChIKeyVQSDZBFFHAGFMS-UHFFFAOYSA-N
XLogP1.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172661294) is 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C1OC(CN2CCc3[nH]nc(C4CC4)c3CC2)CC12CCNCC2.
What is the InChIKey of 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is VQSDZBFFHAGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-18-19(5-7-20-8-6-19)11-14(25-18)12-23-9-3-15-16(4-10-23)21-22-17(15)13-1-2-13/h13-14,20H,1-12H2,(H,21,22).
What are the key properties of 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172661294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).