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

C19H28FN7O3 — CID 90382337

IUPAC3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C1NCC(F)CN1
InChIInChI=1S/C19H28FN7O3/c20-12-7-23-18(24-8-12)16(17(21)26-29)19(28)25-13-9-22-4-1-14(13)30-15-10-27-5-2-11(15)3-6-27/h1,4,9,11-12,15-18,23-24H,2-3,5-8,10,21H2,(H,25,28)/t12?,15-,16?,17?,18?/m1/s1
InChIKeyJDZPWEMBGYQBFM-BSAIPGSBSA-N
MW421.48 g/mol
LogP0.02
Rot. Bonds7

About 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-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-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90382337) has the molecular formula C19H28FN7O3 and a molecular weight of 421.48 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-1,3-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-1,3-diazinan-2-yl)-3-nitrosopropanamide
PubChem CID90382337
Molecular FormulaC19H28FN7O3
Molecular Weight421.48 g/mol
Exact Mass421.22
IUPAC Name3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C1NCC(F)CN1
InChIInChI=1S/C19H28FN7O3/c20-12-7-23-18(24-8-12)16(17(21)26-29)19(28)25-13-9-22-4-1-14(13)30-15-10-27-5-2-11(15)3-6-27/h1,4,9,11-12,15-18,23-24H,2-3,5-8,10,21H2,(H,25,28)/t12?,15-,16?,17?,18?/m1/s1
InChIKeyJDZPWEMBGYQBFM-BSAIPGSBSA-N
XLogP0.02
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-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-1,3-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-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90382337) is 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-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-1,3-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-1,3-diazinan-2-yl)-3-nitrosopropanamide is NC(N=O)C(C(=O)Nc1cnccc1O[C@@H]1CN2CCC1CC2)C1NCC(F)CN1.
What is the InChIKey of 3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide?
The InChIKey is JDZPWEMBGYQBFM-BSAIPGSBSA-N. The full InChI is InChI=1S/C19H28FN7O3/c20-12-7-23-18(24-8-12)16(17(21)26-29)19(28)25-13-9-22-4-1-14(13)30-15-10-27-5-2-11(15)3-6-27/h1,4,9,11-12,15-18,23-24H,2-3,5-8,10,21H2,(H,25,28)/t12?,15-,16?,17?,18?/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-1,3-diazinan-2-yl)-3-nitrosopropanamide?
3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 421.48 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 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-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90382337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).