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

C18H26FN5O3 — CID 135115511

IUPAC(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C18H26FN5O3/c1-22-5-2-3-18(16(25)26)4-6-24(12-14(18)22)17-20-11-13(19)15(21-17)23-7-9-27-10-8-23/h11,14H,2-10,12H2,1H3,(H,25,26)/t14-,18+/m1/s1
InChIKeyGHEXVYBKNVAMGQ-KDOFPFPSSA-N
MW379.44 g/mol
LogP0.83
Rot. Bonds3

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

(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135115511) has the molecular formula C18H26FN5O3 and a molecular weight of 379.44 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135115511
Molecular FormulaC18H26FN5O3
Molecular Weight379.44 g/mol
Exact Mass379.20
IUPAC Name(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12
InChIInChI=1S/C18H26FN5O3/c1-22-5-2-3-18(16(25)26)4-6-24(12-14(18)22)17-20-11-13(19)15(21-17)23-7-9-27-10-8-23/h11,14H,2-10,12H2,1H3,(H,25,26)/t14-,18+/m1/s1
InChIKeyGHEXVYBKNVAMGQ-KDOFPFPSSA-N
XLogP0.83
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS*,8aR*)-6-[6-(4-morpholinyl)-4-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56916776
(4aS*,8aR*)-6-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56885920
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
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-2-pyrimidinyl)-1-methyloctahydro-1,7-naphthyridine-4a(2H)-carboxylic acid
CID 135098039
[rel-(4aS,8aS)-7-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-methyloctahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135119629
9-[5-Fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one formate
CID 172423820
8-(5-Fluoro-2-pyrimidinyl)-3-[(4-hydroxy-1-piperidinyl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172426574
3-[(Dimethylamino)methyl]-8-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172427197

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135115511) is (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3ncc(F)c(N4CCOCC4)n3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is GHEXVYBKNVAMGQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H26FN5O3/c1-22-5-2-3-18(16(25)26)4-6-24(12-14(18)22)17-20-11-13(19)15(21-17)23-7-9-27-10-8-23/h11,14H,2-10,12H2,1H3,(H,25,26)/t14-,18+/m1/s1.
What are the key properties of (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135115511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).