N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine

C24H30FN3O — CID 38031067

IUPACN-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C
InChIInChI=1S/C24H30FN3O/c1-6-11-28(5)15-19-12-17(4)18(13-21(19)16(2)3)14-23-26-27-24(29-23)20-9-7-8-10-22(20)25/h1,7-10,12,16,18-19,21H,11,13-15H2,2-5H3/t18-,19-,21-/m0/s1
InChIKeyUDHVVHDUEDKCHO-ZJOUEHCJSA-N
MW395.52 g/mol
LogP4.84
Rot. Bonds7

About N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine

N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine (PubChem CID 38031067) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine
PubChem CID38031067
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC NameN-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C
InChIInChI=1S/C24H30FN3O/c1-6-11-28(5)15-19-12-17(4)18(13-21(19)16(2)3)14-23-26-27-24(29-23)20-9-7-8-10-22(20)25/h1,7-10,12,16,18-19,21H,11,13-15H2,2-5H3/t18-,19-,21-/m0/s1
InChIKeyUDHVVHDUEDKCHO-ZJOUEHCJSA-N
XLogP4.84
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine (CID 38031067) is N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C.
What is the InChIKey of N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is UDHVVHDUEDKCHO-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-6-11-28(5)15-19-12-17(4)18(13-21(19)16(2)3)14-23-26-27-24(29-23)20-9-7-8-10-22(20)25/h1,7-10,12,16,18-19,21H,11,13-15H2,2-5H3/t18-,19-,21-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine?
N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 395.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 38031067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).