3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

C22H25F2NO3 — CID 130382537

IUPAC3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESCCCN1CC(CCC(F)(F)c2ccccc2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25F2NO3/c1-2-12-25-14-16(10-11-22(23,24)18-6-4-3-5-7-18)15-28-20-9-8-17(21(26)27)13-19(20)25/h3-9,13,16H,2,10-12,14-15H2,1H3,(H,26,27)
InChIKeyHISKLAILMNKPBA-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.18
Rot. Bonds7

About 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (PubChem CID 130382537) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
PubChem CID130382537
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESCCCN1CC(CCC(F)(F)c2ccccc2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25F2NO3/c1-2-12-25-14-16(10-11-22(23,24)18-6-4-3-5-7-18)15-28-20-9-8-17(21(26)27)13-19(20)25/h3-9,13,16H,2,10-12,14-15H2,1H3,(H,26,27)
InChIKeyHISKLAILMNKPBA-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The IUPAC name of 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (CID 130382537) is 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The canonical SMILES for 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is CCCN1CC(CCC(F)(F)c2ccccc2)COc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The InChIKey is HISKLAILMNKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-2-12-25-14-16(10-11-22(23,24)18-6-4-3-5-7-18)15-28-20-9-8-17(21(26)27)13-19(20)25/h3-9,13,16H,2,10-12,14-15H2,1H3,(H,26,27).
What are the key properties of 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid has a molecular weight of 389.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 130382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).