tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C21H26FN3O5 — CID 175571962

IUPACtert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NCc1nc2cc3c(c(F)c2o1)CC(C=O)C3)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26FN3O5/c1-11(25(5)20(28)30-21(2,3)4)19(27)23-9-16-24-15-8-13-6-12(10-26)7-14(13)17(22)18(15)29-16/h8,10-12H,6-7,9H2,1-5H3,(H,23,27)
InChIKeyXMHONSHJOIYAGH-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 175571962) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID175571962
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Nametert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NCc1nc2cc3c(c(F)c2o1)CC(C=O)C3)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26FN3O5/c1-11(25(5)20(28)30-21(2,3)4)19(27)23-9-16-24-15-8-13-6-12(10-26)7-14(13)17(22)18(15)29-16/h8,10-12H,6-7,9H2,1-5H3,(H,23,27)
InChIKeyXMHONSHJOIYAGH-UHFFFAOYSA-N
XLogP2.75
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514844
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)ethyl]carbamate
CID 175571992
tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
CID 167514907
tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167514935
tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167515004
tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 167514603
tert-butyl N-[2-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)ethyl]-N-methylcarbamate
CID 167514909
tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate
CID 167514669
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
methyl 3-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861926
tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 175552439
methyl 5-amino-4,7-difluoro-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2,3-dihydro-1H-indene-2-carboxylate
CID 175571969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 175571962) is tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NCc1nc2cc3c(c(F)c2o1)CC(C=O)C3)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is XMHONSHJOIYAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-11(25(5)20(28)30-21(2,3)4)19(27)23-9-16-24-15-8-13-6-12(10-26)7-14(13)17(22)18(15)29-16/h8,10-12H,6-7,9H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 419.45 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)methylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 175571962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).