2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid

C25H26Cl2F2N2O6 — CID 66975894

IUPAC2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C25H26Cl2F2N2O6/c1-25(2,3)37-24(35)31-6-7-36-21(13-4-5-17(26)18(27)8-13)14(12-31)11-30-22(32)15-9-19(28)20(29)10-16(15)23(33)34/h4-5,8-10,14,21H,6-7,11-12H2,1-3H3,(H,30,32)(H,33,34)/t14-,21+/m1/s1
InChIKeyNNZOTZPCNMDVNH-SZNDQCEHSA-N
MW559.39 g/mol
LogP5.32
Rot. Bonds5

About 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid

2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid (PubChem CID 66975894) has the molecular formula C25H26Cl2F2N2O6 and a molecular weight of 559.39 g/mol. Its IUPAC name is 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
PubChem CID66975894
Molecular FormulaC25H26Cl2F2N2O6
Molecular Weight559.39 g/mol
Exact Mass558.11
IUPAC Name2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C25H26Cl2F2N2O6/c1-25(2,3)37-24(35)31-6-7-36-21(13-4-5-17(26)18(27)8-13)14(12-31)11-30-22(32)15-9-19(28)20(29)10-16(15)23(33)34/h4-5,8-10,14,21H,6-7,11-12H2,1-3H3,(H,30,32)(H,33,34)/t14-,21+/m1/s1
InChIKeyNNZOTZPCNMDVNH-SZNDQCEHSA-N
XLogP5.32
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.39
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66981152
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)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
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-[(3-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylate;methyl 2-oxo-1H-pyridine-3-carboxylate
CID 158883326
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 (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
tert-butyl 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 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) is 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1.
What is the InChIKey of 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid?
The InChIKey is NNZOTZPCNMDVNH-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O6/c1-25(2,3)37-24(35)31-6-7-36-21(13-4-5-17(26)18(27)8-13)14(12-31)11-30-22(32)15-9-19(28)20(29)10-16(15)23(33)34/h4-5,8-10,14,21H,6-7,11-12H2,1-3H3,(H,30,32)(H,33,34)/t14-,21+/m1/s1.
What are the key properties of 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid?
2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid has a molecular weight of 559.39 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7R)-7-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]methylcarbamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 66975894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).