4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C17H17F2N3O3 — CID 166274346

IUPAC4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN(Cc1ccn(C3CC3(F)F)n1)C2
InChIInChI=1S/C17H17F2N3O3/c18-17(19)8-14(17)22-5-4-12(20-22)10-21-6-7-25-15-11(9-21)2-1-3-13(15)16(23)24/h1-5,14H,6-10H2,(H,23,24)
InChIKeyDAYLIJOKEWLYCU-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.56
Rot. Bonds4

About 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 166274346) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID166274346
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN(Cc1ccn(C3CC3(F)F)n1)C2
InChIInChI=1S/C17H17F2N3O3/c18-17(19)8-14(17)22-5-4-12(20-22)10-21-6-7-25-15-11(9-21)2-1-3-13(15)16(23)24/h1-5,14H,6-10H2,(H,23,24)
InChIKeyDAYLIJOKEWLYCU-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 166274346) is 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is O=C(O)c1cccc2c1OCCN(Cc1ccn(C3CC3(F)F)n1)C2.
What is the InChIKey of 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is DAYLIJOKEWLYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-17(19)8-14(17)22-5-4-12(20-22)10-21-6-7-25-15-11(9-21)2-1-3-13(15)16(23)24/h1-5,14H,6-10H2,(H,23,24).
What are the key properties of 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 166274346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).