tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate

C22H27ClFN3O3 — CID 66976250

IUPACtert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNc2ccccn2)C1
InChIInChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(28)27-10-11-29-20(15-7-8-17(23)18(24)12-15)16(14-27)13-26-19-6-4-5-9-25-19/h4-9,12,16,20H,10-11,13-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyPCFURNPMVIPERR-UZLBHIALSA-N
MW435.93 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66976250) has the molecular formula C22H27ClFN3O3 and a molecular weight of 435.93 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
PubChem CID66976250
Molecular FormulaC22H27ClFN3O3
Molecular Weight435.93 g/mol
Exact Mass435.17
IUPAC Nametert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNc2ccccn2)C1
InChIInChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(28)27-10-11-29-20(15-7-8-17(23)18(24)12-15)16(14-27)13-26-19-6-4-5-9-25-19/h4-9,12,16,20H,10-11,13-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyPCFURNPMVIPERR-UZLBHIALSA-N
XLogP4.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)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-[[(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 (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 (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
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
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,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 2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholine-4-carboxylate
CID 90966020
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate (CID 66976250) is tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CNc2ccccn2)C1.
What is the InChIKey of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is PCFURNPMVIPERR-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27ClFN3O3/c1-22(2,3)30-21(28)27-10-11-29-20(15-7-8-17(23)18(24)12-15)16(14-27)13-26-19-6-4-5-9-25-19/h4-9,12,16,20H,10-11,13-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-(4-chloro-3-fluorophenyl)-6-[(pyridin-2-ylamino)methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66976250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).