4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C17H19N3O3 — CID 136570518

IUPAC4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN(Cc1cnn3c1CCC3)C2
InChIInChI=1S/C17H19N3O3/c21-17(22)12-3-4-13-10-19(6-7-23-16(13)8-12)11-14-9-18-20-5-1-2-15(14)20/h3-4,8-9H,1-2,5-7,10-11H2,(H,21,22)
InChIKeyCSUQUXTVOOIIPV-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.92
Rot. Bonds3

About 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 136570518) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID136570518
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN(Cc1cnn3c1CCC3)C2
InChIInChI=1S/C17H19N3O3/c21-17(22)12-3-4-13-10-19(6-7-23-16(13)8-12)11-14-9-18-20-5-1-2-15(14)20/h3-4,8-9H,1-2,5-7,10-11H2,(H,21,22)
InChIKeyCSUQUXTVOOIIPV-UHFFFAOYSA-N
XLogP1.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 136570518) is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)OCCN(Cc1cnn3c1CCC3)C2.
What is the InChIKey of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is CSUQUXTVOOIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(22)12-3-4-13-10-19(6-7-23-16(13)8-12)11-14-9-18-20-5-1-2-15(14)20/h3-4,8-9H,1-2,5-7,10-11H2,(H,21,22).
What are the key properties of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 136570518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).