tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate

C17H21FN4O3 — CID 167514907

IUPACtert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nnc2cc3c(c(F)c21)CC(C=O)C3
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-4-5-22-15-13(20-21-22)8-11-6-10(9-23)7-12(11)14(15)18/h8-10H,4-7H2,1-3H3,(H,19,24)
InChIKeyBEUUWWBPNBMTSD-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.01
Rot. Bonds4

About tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate

tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate (PubChem CID 167514907) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
PubChem CID167514907
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nametert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nnc2cc3c(c(F)c21)CC(C=O)C3
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-4-5-22-15-13(20-21-22)8-11-6-10(9-23)7-12(11)14(15)18/h8-10H,4-7H2,1-3H3,(H,19,24)
InChIKeyBEUUWWBPNBMTSD-UHFFFAOYSA-N
XLogP2.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate 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

methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
CID 167514964
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
tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514844
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-[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-[3-[(6-formyl-1,4-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxy]propyl]carbamate
CID 156862617
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
tert-butyl N-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]carbamate
CID 46344407
methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
CID 147324568
tert-butyl N-[2-(5-methyltetrazol-2-yl)ethyl]carbamate
CID 90148596
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate (CID 167514907) is tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nnc2cc3c(c(F)c21)CC(C=O)C3.
What is the InChIKey of tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate?
The InChIKey is BEUUWWBPNBMTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-17(2,3)25-16(24)19-4-5-22-15-13(20-21-22)8-11-6-10(9-23)7-12(11)14(15)18/h8-10H,4-7H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate has a molecular weight of 348.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 167514907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).