7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid

C13H12ClF2NO3 — CID 137373425

IUPAC7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClF2NO3/c14-8-1-2-10-9(7-8)12(4-6-20-12)13(15,16)3-5-17(10)11(18)19/h1-2,7H,3-6H2,(H,18,19)
InChIKeySPPWYBNGSQVBAL-UHFFFAOYSA-N
MW303.69 g/mol
LogP3.48
Rot. Bonds

About 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid

7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid (PubChem CID 137373425) has the molecular formula C13H12ClF2NO3 and a molecular weight of 303.69 g/mol. Its IUPAC name is 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
PubChem CID137373425
Molecular FormulaC13H12ClF2NO3
Molecular Weight303.69 g/mol
Exact Mass303.05
IUPAC Name7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21
InChIInChI=1S/C13H12ClF2NO3/c14-8-1-2-10-9(7-8)12(4-6-20-12)13(15,16)3-5-17(10)11(18)19/h1-2,7H,3-6H2,(H,18,19)
InChIKeySPPWYBNGSQVBAL-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid with MolForge

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Related Compounds

(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373432
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373451
Tert-butyl 7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
CID 137373484
7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
CID 137373488
Tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate
CID 137373503
7-Chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373601
(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137374081
tert-butyl (5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
CID 137384952
tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate
CID 142509618
tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylate
CID 142509635
tert-butyl (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carboxylate
CID 142509638
tert-butyl (5R)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate
CID 146813017

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid?
The IUPAC name of 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid (CID 137373425) is 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid.
What is the SMILES notation for 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid?
The canonical SMILES for 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid is O=C(O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid?
The InChIKey is SPPWYBNGSQVBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO3/c14-8-1-2-10-9(7-8)12(4-6-20-12)13(15,16)3-5-17(10)11(18)19/h1-2,7H,3-6H2,(H,18,19).
What are the key properties of 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid?
7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid has a molecular weight of 303.69 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid is sourced from PubChem (CID 137373425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).