2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

C18H23N3O2 — CID 72927545

IUPAC2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESOCCn1ncc2c1CN(CC1CCOc3ccccc3C1)C2
InChIInChI=1S/C18H23N3O2/c22-7-6-21-17-13-20(12-16(17)10-19-21)11-14-5-8-23-18-4-2-1-3-15(18)9-14/h1-4,10,14,22H,5-9,11-13H2
InChIKeyNBYAIFRBLLULST-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.83
Rot. Bonds4

About 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol

2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (PubChem CID 72927545) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
PubChem CID72927545
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol
SMILESOCCn1ncc2c1CN(CC1CCOc3ccccc3C1)C2
InChIInChI=1S/C18H23N3O2/c22-7-6-21-17-13-20(12-16(17)10-19-21)11-14-5-8-23-18-4-2-1-3-15(18)9-14/h1-4,10,14,22H,5-9,11-13H2
InChIKeyNBYAIFRBLLULST-UHFFFAOYSA-N
XLogP1.83
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol (CID 72927545) is 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is OCCn1ncc2c1CN(CC1CCOc3ccccc3C1)C2.
What is the InChIKey of 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
The InChIKey is NBYAIFRBLLULST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-7-6-21-17-13-20(12-16(17)10-19-21)11-14-5-8-23-18-4-2-1-3-15(18)9-14/h1-4,10,14,22H,5-9,11-13H2.
What are the key properties of 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol?
2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol has a molecular weight of 313.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]ethanol is sourced from PubChem (CID 72927545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).