tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol

C50H47F3N8O6 — CID 157302301

IUPACtert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol
SMILESCC(C)(C)OC(=O)NCc1ccc(OCc2ccc(F)cc2)cn1.NCc1ccc(OCc2ccc(F)cc2)cn1.[C-]#[N+]c1ccc(O)cn1.[C-]#[N+]c1ccc(OCc2ccc(F)cc2)cn1
InChIInChI=1S/C18H21FN2O3.C13H9FN2O.C13H13FN2O.C6H4N2O/c1-18(2,3)24-17(22)21-10-15-8-9-16(11-20-15)23-12-13-4-6-14(19)7-5-13;1-15-13-7-6-12(8-16-13)17-9-10-2-4-11(14)5-3-10;14-11-3-1-10(2-4-11)9-17-13-6-5-12(7-15)16-8-13;1-7-6-3-2-5(9)4-8-6/h4-9,11H,10,12H2,1-3H3,(H,21,22);2-8H,9H2;1-6,8H,7,9,15H2;2-4,9H
InChIKeyBCATXYKGEBZPQJ-UHFFFAOYSA-N
MW912.97 g/mol
LogP10.77
Rot. Bonds12

About tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol

tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol (PubChem CID 157302301) has the molecular formula C50H47F3N8O6 and a molecular weight of 912.97 g/mol. Its IUPAC name is tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol.

Molecular Properties

Compound Nametert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol
PubChem CID157302301
Molecular FormulaC50H47F3N8O6
Molecular Weight912.97 g/mol
Exact Mass912.36
IUPAC Nametert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol
SMILESCC(C)(C)OC(=O)NCc1ccc(OCc2ccc(F)cc2)cn1.NCc1ccc(OCc2ccc(F)cc2)cn1.[C-]#[N+]c1ccc(O)cn1.[C-]#[N+]c1ccc(OCc2ccc(F)cc2)cn1
InChIInChI=1S/C18H21FN2O3.C13H9FN2O.C13H13FN2O.C6H4N2O/c1-18(2,3)24-17(22)21-10-15-8-9-16(11-20-15)23-12-13-4-6-14(19)7-5-13;1-15-13-7-6-12(8-16-13)17-9-10-2-4-11(14)5-3-10;14-11-3-1-10(2-4-11)9-17-13-6-5-12(7-15)16-8-13;1-7-6-3-2-5(9)4-8-6/h4-9,11H,10,12H2,1-3H3,(H,21,22);2-8H,9H2;1-6,8H,7,9,15H2;2-4,9H
InChIKeyBCATXYKGEBZPQJ-UHFFFAOYSA-N
XLogP10.77
TPSA172.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.97
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol 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 tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol?
The IUPAC name of tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol (CID 157302301) is tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol.
What is the SMILES notation for tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol?
The canonical SMILES for tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol is CC(C)(C)OC(=O)NCc1ccc(OCc2ccc(F)cc2)cn1.NCc1ccc(OCc2ccc(F)cc2)cn1.[C-]#[N+]c1ccc(O)cn1.[C-]#[N+]c1ccc(OCc2ccc(F)cc2)cn1.
What is the InChIKey of tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol?
The InChIKey is BCATXYKGEBZPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3.C13H9FN2O.C13H13FN2O.C6H4N2O/c1-18(2,3)24-17(22)21-10-15-8-9-16(11-20-15)23-12-13-4-6-14(19)7-5-13;1-15-13-7-6-12(8-16-13)17-9-10-2-4-11(14)5-3-10;14-11-3-1-10(2-4-11)9-17-13-6-5-12(7-15)16-8-13;1-7-6-3-2-5(9)4-8-6/h4-9,11H,10,12H2,1-3H3,(H,21,22);2-8H,9H2;1-6,8H,7,9,15H2;2-4,9H.
What are the key properties of tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol?
tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol has a molecular weight of 912.97 g/mol, XLogP of 10.77, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methyl]carbamate;5-[(4-fluorophenyl)methoxy]-2-isocyanopyridine;[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]methanamine;6-isocyanopyridin-3-ol is sourced from PubChem (CID 157302301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).