3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C20H30FN7O3 — CID 90211949

IUPAC3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C(N)N=O
InChIInChI=1S/C20H30FN7O3/c1-27-10-13(21)8-24-19(27)17(18(22)26-30)20(29)25-14-9-23-5-2-15(14)31-16-11-28-6-3-12(16)4-7-28/h2,5,9,12-13,16-19,24H,3-4,6-8,10-11,22H2,1H3,(H,25,29)/t13?,16-,17?,18?,19?/m1/s1
InChIKeyKEPYUODLEAMGRZ-JEQUJWONSA-N
MW435.50 g/mol
LogP0.36
Rot. Bonds7

About 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90211949) has the molecular formula C20H30FN7O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90211949
Molecular FormulaC20H30FN7O3
Molecular Weight435.50 g/mol
Exact Mass435.24
IUPAC Name3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESCN1CC(F)CNC1C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C(N)N=O
InChIInChI=1S/C20H30FN7O3/c1-27-10-13(21)8-24-19(27)17(18(22)26-30)20(29)25-14-9-23-5-2-15(14)31-16-11-28-6-3-12(16)4-7-28/h2,5,9,12-13,16-19,24H,3-4,6-8,10-11,22H2,1H3,(H,25,29)/t13?,16-,17?,18?,19?/m1/s1
InChIKeyKEPYUODLEAMGRZ-JEQUJWONSA-N
XLogP0.36
TPSA125.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90211949) is 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C(N)N=O.
What is the InChIKey of 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is KEPYUODLEAMGRZ-JEQUJWONSA-N. The full InChI is InChI=1S/C20H30FN7O3/c1-27-10-13(21)8-24-19(27)17(18(22)26-30)20(29)25-14-9-23-5-2-15(14)31-16-11-28-6-3-12(16)4-7-28/h2,5,9,12-13,16-19,24H,3-4,6-8,10-11,22H2,1H3,(H,25,29)/t13?,16-,17?,18?,19?/m1/s1.
What are the key properties of 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 435.50 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90211949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).