tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate

C23H26Cl2N6O4 — CID 66976279

IUPACtert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](Cn2cccc(-c3nn[nH]n3)c2=O)C1
InChIInChI=1S/C23H26Cl2N6O4/c1-23(2,3)35-22(33)31-9-10-34-19(14-6-7-17(24)18(25)11-14)15(13-31)12-30-8-4-5-16(21(30)32)20-26-28-29-27-20/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H,26,27,28,29)/t15-,19+/m1/s1
InChIKeyNGQDMMMHKPLCSB-BEFAXECRSA-N
MW521.41 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66976279) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66976279
Molecular FormulaC23H26Cl2N6O4
Molecular Weight521.41 g/mol
Exact Mass520.14
IUPAC Nametert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](Cn2cccc(-c3nn[nH]n3)c2=O)C1
InChIInChI=1S/C23H26Cl2N6O4/c1-23(2,3)35-22(33)31-9-10-34-19(14-6-7-17(24)18(25)11-14)15(13-31)12-30-8-4-5-16(21(30)32)20-26-28-29-27-20/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H,26,27,28,29)/t15-,19+/m1/s1
InChIKeyNGQDMMMHKPLCSB-BEFAXECRSA-N
XLogP3.96
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975120
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(3-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylate;methyl 2-oxo-1H-pyridine-3-carboxylate
CID 158883326
2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
CID 66975894
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66975005
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
CID 66976250
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylate
CID 66975748
tert-butyl 7-[(4-acetamidopiperidin-1-yl)methyl]-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975904
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175020070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate (CID 66976279) is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](Cn2cccc(-c3nn[nH]n3)c2=O)C1.
What is the InChIKey of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is NGQDMMMHKPLCSB-BEFAXECRSA-N. The full InChI is InChI=1S/C23H26Cl2N6O4/c1-23(2,3)35-22(33)31-9-10-34-19(14-6-7-17(24)18(25)11-14)15(13-31)12-30-8-4-5-16(21(30)32)20-26-28-29-27-20/h4-8,11,15,19H,9-10,12-13H2,1-3H3,(H,26,27,28,29)/t15-,19+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 521.41 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[2-oxo-3-(2H-tetrazol-5-yl)-1-pyridinyl]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66976279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).