(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H24FN5O3 — CID 56885920

IUPAC(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCOCC3)n1)C2
InChIInChI=1S/C17H24FN5O3/c18-12-10-20-16(21-14(12)22-6-8-26-9-7-22)23-5-2-13-17(11-23,15(24)25)3-1-4-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyQHUSILWEHJDJPC-DYVFJYSZSA-N
MW365.41 g/mol
LogP0.49
Rot. Bonds3

About (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56885920) has the molecular formula C17H24FN5O3 and a molecular weight of 365.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56885920
Molecular FormulaC17H24FN5O3
Molecular Weight365.41 g/mol
Exact Mass365.19
IUPAC Name(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCOCC3)n1)C2
InChIInChI=1S/C17H24FN5O3/c18-12-10-20-16(21-14(12)22-6-8-26-9-7-22)23-5-2-13-17(11-23,15(24)25)3-1-4-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
InChIKeyQHUSILWEHJDJPC-DYVFJYSZSA-N
XLogP0.49
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS*,8aR*)-6-(4-amino-2-pyrimidinyl)-1-(carboxymethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56902241
(4aS*,8aR*)-6-[6-(4-morpholinyl)-4-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56916776
(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 70777944
(4aS*,8aR*)-6-[5-fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56915724
3-{(3R*,4S*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72841309
3-Ethyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72864999
3-{(3R*,4S*)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid
CID 72935176
6-(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 76423766
(3S)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120951
(3R)-3-ethyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97120952
rel-(4aS,8aS)-7-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-methyloctahydro-1,7-naphthyridine-4a(2H)-carboxylic acid
CID 135115511
[rel-(4aS,8aS)-7-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-methyloctahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135119629

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56885920) is (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)[C@]12CCCN[C@@H]1CCN(c1ncc(F)c(N3CCOCC3)n1)C2.
What is the InChIKey of (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is QHUSILWEHJDJPC-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24FN5O3/c18-12-10-20-16(21-14(12)22-6-8-26-9-7-22)23-5-2-13-17(11-23,15(24)25)3-1-4-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56885920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).