tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate

C17H20ClF2NO3 — CID 137373503

IUPACtert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21
InChIInChI=1S/C17H20ClF2NO3/c1-15(2,3)24-14(22)21-8-6-17(19,20)16(7-9-23-16)12-10-11(18)4-5-13(12)21/h4-5,10H,6-9H2,1-3H3
InChIKeyCGQOAWPWEBQAIF-UHFFFAOYSA-N
MW359.80 g/mol
LogP4.74
Rot. Bonds

About tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate

tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate (PubChem CID 137373503) has the molecular formula C17H20ClF2NO3 and a molecular weight of 359.80 g/mol. Its IUPAC name is tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate
PubChem CID137373503
Molecular FormulaC17H20ClF2NO3
Molecular Weight359.80 g/mol
Exact Mass359.11
IUPAC Nametert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21
InChIInChI=1S/C17H20ClF2NO3/c1-15(2,3)24-14(22)21-8-6-17(19,20)16(7-9-23-16)12-10-11(18)4-5-13(12)21/h4-5,10H,6-9H2,1-3H3
InChIKeyCGQOAWPWEBQAIF-UHFFFAOYSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-Chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 9863816
7-Chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013702
7-Chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013708
(5R)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 54242287
(5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 54475930
7-Chloro-3-methyl-5-propoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947979
6-chloro-1-methyl-4-(trifluoromethyl)-4-vinyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
CID 68487035
(5S)-7-chloro-5-(cyclobutylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70222960
(5S)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70225232
(5S)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70225333
(5R)-7-chloro-3-methyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70226407
7-Chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylic acid
CID 137373425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate (CID 137373503) is tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C2(CCO2)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate?
The InChIKey is CGQOAWPWEBQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2NO3/c1-15(2,3)24-14(22)21-8-6-17(19,20)16(7-9-23-16)12-10-11(18)4-5-13(12)21/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate?
tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate has a molecular weight of 359.80 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxetane]-1-carboxylate is sourced from PubChem (CID 137373503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).