tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate

C18H22F2N4O3 — CID 167514669

IUPACtert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate
SMILESCN(CCn1nc2c(F)c3c(c(F)c2n1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(26)23(4)5-6-24-21-15-13(19)11-7-10(9-25)8-12(11)14(20)16(15)22-24/h9-10H,5-8H2,1-4H3
InChIKeyQDGYXHPNHCBSTO-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.49
Rot. Bonds4

About tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate (PubChem CID 167514669) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate
PubChem CID167514669
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Nametert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate
SMILESCN(CCn1nc2c(F)c3c(c(F)c2n1)CC(C=O)C3)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(26)23(4)5-6-24-21-15-13(19)11-7-10(9-25)8-12(11)14(20)16(15)22-24/h9-10H,5-8H2,1-4H3
InChIKeyQDGYXHPNHCBSTO-UHFFFAOYSA-N
XLogP2.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate 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

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-[(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
ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 170594848
fluoro 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 145463308
tert-butyl N-[2-[4-[ethenyl-(methylideneamino)amino]piperidin-1-yl]ethyl]-N-methylcarbamate
CID 145463354
methyl 2-[(4-formylcyclohexyl)-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
CID 118704818
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-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-N-methylcarbamate
CID 146498260
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
CID 167514936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate (CID 167514669) is tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate is CN(CCn1nc2c(F)c3c(c(F)c2n1)CC(C=O)C3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate?
The InChIKey is QDGYXHPNHCBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(26)23(4)5-6-24-21-15-13(19)11-7-10(9-25)8-12(11)14(20)16(15)22-24/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate has a molecular weight of 380.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,8-difluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-2-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 167514669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).