tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate

C24H29Cl2N3O5 — CID 66975005

IUPACtert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOC(=O)c1cccnc1NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N3O5/c1-24(2,3)34-23(31)29-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-29)13-28-21-17(22(30)32-4)6-5-9-27-21/h5-9,12,16,20H,10-11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyAFTNNJHIJBAWAA-UZLBHIALSA-N
MW510.42 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975005) has the molecular formula C24H29Cl2N3O5 and a molecular weight of 510.42 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66975005
Molecular FormulaC24H29Cl2N3O5
Molecular Weight510.42 g/mol
Exact Mass509.15
IUPAC Nametert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCOC(=O)c1cccnc1NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N3O5/c1-24(2,3)34-23(31)29-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-29)13-28-21-17(22(30)32-4)6-5-9-27-21/h5-9,12,16,20H,10-11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1
InChIKeyAFTNNJHIJBAWAA-UZLBHIALSA-N
XLogP5.21
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate with MolForge

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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
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-[(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
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
6-(acetamidomethyl)-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66981152
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 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 tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate (CID 66975005) is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate is COC(=O)c1cccnc1NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is AFTNNJHIJBAWAA-UZLBHIALSA-N. The full InChI is InChI=1S/C24H29Cl2N3O5/c1-24(2,3)34-23(31)29-10-11-33-20(15-7-8-18(25)19(26)12-15)16(14-29)13-28-21-17(22(30)32-4)6-5-9-27-21/h5-9,12,16,20H,10-11,13-14H2,1-4H3,(H,27,28)/t16-,20+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 510.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[[(3-methoxycarbonyl-2-pyridinyl)amino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).