tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate

C18H22FN3O3 — CID 167515004

IUPACtert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc2c3c(c(F)cc2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(24)22(4)8-15-20-14-7-13(19)11-5-10(9-23)6-12(11)16(14)21-15/h7,9-10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyLCNUIHMMAJIQET-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate

tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate (PubChem CID 167515004) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
PubChem CID167515004
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nametert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc2c3c(c(F)cc2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-17(24)22(4)8-15-20-14-7-13(19)11-5-10(9-23)6-12(11)16(14)21-15/h7,9-10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyLCNUIHMMAJIQET-UHFFFAOYSA-N
XLogP2.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate with MolForge

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Related Compounds

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-[2-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)ethyl]-N-methylcarbamate
CID 167514909
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
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-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
CID 118101215
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl N-[[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]methyl]-N-methylcarbamate
CID 58767142
tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
CID 167299091
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
CID 146611006
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate (CID 167515004) is tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate is CN(Cc1nc2c3c(c(F)cc2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The InChIKey is LCNUIHMMAJIQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)25-17(24)22(4)8-15-20-14-7-13(19)11-5-10(9-23)6-12(11)16(14)21-15/h7,9-10H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate has a molecular weight of 347.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 167515004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).