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

C31H35ClFN3O9 — CID 158883326

IUPACtert-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
SMILESCOC(=O)c1ccc[nH]c1=O.COC(=O)c1cccn(C[C@@H]2CN(C(=O)OC(C)(C)C)CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C24H28ClFN2O6.C7H7NO3/c1-24(2,3)34-23(31)28-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-28)13-27-9-5-6-17(21(27)29)22(30)32-4;1-11-7(10)5-3-2-4-8-6(5)9/h5-9,12,16,20H,10-11,13-14H2,1-4H3;2-4H,1H3,(H,8,9)/t16-,20+;/m1./s1
InChIKeyJDHLWSYKZBPEFL-PXPMWPIZSA-N
MW648.08 g/mol
LogP4.21
Rot. Bonds5

About 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

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 (PubChem CID 158883326) has the molecular formula C31H35ClFN3O9 and a molecular weight of 648.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158883326
Molecular FormulaC31H35ClFN3O9
Molecular Weight648.08 g/mol
Exact Mass647.20
IUPAC Nametert-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
SMILESCOC(=O)c1ccc[nH]c1=O.COC(=O)c1cccn(C[C@@H]2CN(C(=O)OC(C)(C)C)CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C24H28ClFN2O6.C7H7NO3/c1-24(2,3)34-23(31)28-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-28)13-27-9-5-6-17(21(27)29)22(30)32-4;1-11-7(10)5-3-2-4-8-6(5)9/h5-9,12,16,20H,10-11,13-14H2,1-4H3;2-4H,1H3,(H,8,9)/t16-,20+;/m1./s1
InChIKeyJDHLWSYKZBPEFL-PXPMWPIZSA-N
XLogP4.21
TPSA146.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
CID 66976250
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66975005
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 (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
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 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (2R)-2-[(R)-amino-(4-chloro-3-fluorophenyl)methyl]morpholine-4-carboxylate
CID 140626344
(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid
CID 66976192
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc[nH]c1=O.COC(=O)c1cccn(C[C@@H]2CN(C(=O)OC(C)(C)C)CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is JDHLWSYKZBPEFL-PXPMWPIZSA-N. The full InChI is InChI=1S/C24H28ClFN2O6.C7H7NO3/c1-24(2,3)34-23(31)28-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-28)13-27-9-5-6-17(21(27)29)22(30)32-4;1-11-7(10)5-3-2-4-8-6(5)9/h5-9,12,16,20H,10-11,13-14H2,1-4H3;2-4H,1H3,(H,8,9)/t16-,20+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 648.08 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158883326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).