tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate

C18H23FN2O2 — CID 145387473

IUPACtert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate
SMILESC=C(/C=C(\C=C(C)C)c1ccc(F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-12(2)9-15(14-7-8-16(19)20-11-14)10-13(3)21-17(22)23-18(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,21,22)/b15-10+
InChIKeyHTANTYQOSXEVOY-XNTDXEJSSA-N
MW318.39 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate

tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate (PubChem CID 145387473) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate
PubChem CID145387473
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate
SMILESC=C(/C=C(\C=C(C)C)c1ccc(F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O2/c1-12(2)9-15(14-7-8-16(19)20-11-14)10-13(3)21-17(22)23-18(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,21,22)/b15-10+
InChIKeyHTANTYQOSXEVOY-XNTDXEJSSA-N
XLogP4.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-{4-[(pyridin-4-yl)methyl]phenyl}carbamate
CID 673870
N'-[(Z)-(Pyridin-3-YL)methylidene](tert-butoxy)carbohydrazide
CID 5399899
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
Diethyl (pyridin-3-ylmethylene)dicarbamate
CID 261476
tert-butyl N-(2-methylpyridin-3-yl)carbamate
CID 68563825
Tert-Butyl {6-Oxo-6-[(Pyridin-3-Ylmethyl)amino]hexyl}carbamate
CID 91885508
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060
4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44403552
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
tert-Butyl 4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901778
4-(Boc-amino)pyridine
CID 9990210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate (CID 145387473) is tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate is C=C(/C=C(\C=C(C)C)c1ccc(F)nc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate?
The InChIKey is HTANTYQOSXEVOY-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-12(2)9-15(14-7-8-16(19)20-11-14)10-13(3)21-17(22)23-18(4,5)6/h7-11H,3H2,1-2,4-6H3,(H,21,22)/b15-10+.
What are the key properties of tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate?
tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate has a molecular weight of 318.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E)-4-(6-fluoro-3-pyridinyl)-6-methylhepta-1,3,5-trien-2-yl]carbamate is sourced from PubChem (CID 145387473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).