tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate

C18H21F2N3O3 — CID 167514935

IUPACtert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O3/c1-18(2,3)26-17(25)23(4)7-12-21-15-13(19)10-5-9(8-24)6-11(10)14(20)16(15)22-12/h8-9H,5-7H2,1-4H3,(H,21,22)
InChIKeyPINLMYUVOGDCNE-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate

tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate (PubChem CID 167514935) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate
PubChem CID167514935
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Nametert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H21F2N3O3/c1-18(2,3)26-17(25)23(4)7-12-21-15-13(19)10-5-9(8-24)6-11(10)14(20)16(15)22-12/h8-9H,5-7H2,1-4H3,(H,21,22)
InChIKeyPINLMYUVOGDCNE-UHFFFAOYSA-N
XLogP3.12
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167515004
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-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate
CID 167514728
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcarbamate
CID 63787812
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 N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282
tert-butyl N-[[2-(2-fluorophenyl)-2,3-dihydro-1H-pyrrol-4-yl]methyl]-N-methylcarbamate
CID 167299091
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate (CID 167514935) is tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate is CN(Cc1nc2c(F)c3c(c(F)c2[nH]1)CC(C=O)C3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate?
The InChIKey is PINLMYUVOGDCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-18(2,3)26-17(25)23(4)7-12-21-15-13(19)10-5-9(8-24)6-11(10)14(20)16(15)22-12/h8-9H,5-7H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate has a molecular weight of 365.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 167514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).