tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate

C18H25ClN2O2 — CID 170250616

IUPACtert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate
SMILESCN1CCCC2(CCN2C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C18H25ClN2O2/c1-17(2,3)23-16(22)21-11-9-18(21)8-5-10-20(4)15-7-6-13(19)12-14(15)18/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMEBHOMMECFUION-UHFFFAOYSA-N
MW336.86 g/mol
LogP4.41
Rot. Bonds

About tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate

tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate (PubChem CID 170250616) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate
PubChem CID170250616
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Nametert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate
SMILESCN1CCCC2(CCN2C(=O)OC(C)(C)C)c2cc(Cl)ccc21
InChIInChI=1S/C18H25ClN2O2/c1-17(2,3)23-16(22)21-11-9-18(21)8-5-10-20(4)15-7-6-13(19)12-14(15)18/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMEBHOMMECFUION-UHFFFAOYSA-N
XLogP4.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,2'-azetidine]-1'-carboxylate
CID 170250485
tert-butyl 10-methyl-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
CID 139371603
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carboxylate
CID 102423145
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 4-(5-chloro-2-methoxyphenyl)-4-methoxypiperidine-1-carboxylate
CID 58772528
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl 8-chloro-3a-fluoro-4-oxo-1,2,3,9b-tetrahydrocyclopenta[c]quinoline-5-carboxylate
CID 18516358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate (CID 170250616) is tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate is CN1CCCC2(CCN2C(=O)OC(C)(C)C)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
The InChIKey is MEBHOMMECFUION-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-17(2,3)23-16(22)21-11-9-18(21)8-5-10-20(4)15-7-6-13(19)12-14(15)18/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate?
tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate has a molecular weight of 336.86 g/mol, XLogP of 4.41, 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-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate is sourced from PubChem (CID 170250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).