[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol

C17H20F3N3O4 — CID 129283978

IUPAC[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol
SMILESCC1(CO)Cc2cc([N+](=O)[O-])c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C17H20F3N3O4/c1-16(9-24)5-10-2-14(23(25)26)13(4-15(10)27-16)22-7-11-3-12(22)6-21(11)8-17(18,19)20/h2,4,11-12,24H,3,5-9H2,1H3/t11-,12-,16?/m0/s1
InChIKeyWVMDXGXDYPXMJS-YSWZKLOHSA-N
MW387.36 g/mol
LogP2.11
Rot. Bonds4

About [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol

[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol (PubChem CID 129283978) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol.

Molecular Properties

Compound Name[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol
PubChem CID129283978
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol
SMILESCC1(CO)Cc2cc([N+](=O)[O-])c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1
InChIInChI=1S/C17H20F3N3O4/c1-16(9-24)5-10-2-14(23(25)26)13(4-15(10)27-16)22-7-11-3-12(22)6-21(11)8-17(18,19)20/h2,4,11-12,24H,3,5-9H2,1H3/t11-,12-,16?/m0/s1
InChIKeyWVMDXGXDYPXMJS-YSWZKLOHSA-N
XLogP2.11
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol?
The IUPAC name of [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol (CID 129283978) is [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol.
What is the SMILES notation for [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol?
The canonical SMILES for [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol is CC1(CO)Cc2cc([N+](=O)[O-])c(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)cc2O1.
What is the InChIKey of [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol?
The InChIKey is WVMDXGXDYPXMJS-YSWZKLOHSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-16(9-24)5-10-2-14(23(25)26)13(4-15(10)27-16)22-7-11-3-12(22)6-21(11)8-17(18,19)20/h2,4,11-12,24H,3,5-9H2,1H3/t11-,12-,16?/m0/s1.
What are the key properties of [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol?
[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol has a molecular weight of 387.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol is sourced from PubChem (CID 129283978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).