[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone

C20H23F2N3O2S — CID 169410644

IUPAC[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone
SMILESO=C(c1cccc(F)c1F)N1CC[C@]2(CO)CCCN(Cc3cncs3)[C@H]2C1
InChIInChI=1S/C20H23F2N3O2S/c21-16-4-1-3-15(18(16)22)19(27)25-8-6-20(12-26)5-2-7-24(17(20)11-25)10-14-9-23-13-28-14/h1,3-4,9,13,17,26H,2,5-8,10-12H2/t17-,20-/m0/s1
InChIKeySDNYEUONLLARJZ-PXNSSMCTSA-N
MW407.49 g/mol
LogP2.91
Rot. Bonds4

About [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone

[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone (PubChem CID 169410644) has the molecular formula C20H23F2N3O2S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone
PubChem CID169410644
Molecular FormulaC20H23F2N3O2S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone
SMILESO=C(c1cccc(F)c1F)N1CC[C@]2(CO)CCCN(Cc3cncs3)[C@H]2C1
InChIInChI=1S/C20H23F2N3O2S/c21-16-4-1-3-15(18(16)22)19(27)25-8-6-20(12-26)5-2-7-24(17(20)11-25)10-14-9-23-13-28-14/h1,3-4,9,13,17,26H,2,5-8,10-12H2/t17-,20-/m0/s1
InChIKeySDNYEUONLLARJZ-PXNSSMCTSA-N
XLogP2.91
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone 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,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2-methoxy-3-methylphenyl)methanone
CID 135104401
1-[(4aS,8aS)-1-(1-benzothiophen-3-ylmethyl)-4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
CID 135118824
1-[(4aR,8aR)-4a-(hydroxymethyl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethanone
CID 165428888
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-fluoro-2-methylphenyl)methanone
CID 135120025
(2,3-difluorophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611669
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 135120241
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
2-[(4aS,8aS)-4a-(hydroxymethyl)-7-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-1-yl]acetic acid
CID 135098986
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone?
The IUPAC name of [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone (CID 169410644) is [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone?
The canonical SMILES for [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone is O=C(c1cccc(F)c1F)N1CC[C@]2(CO)CCCN(Cc3cncs3)[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone?
The InChIKey is SDNYEUONLLARJZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H23F2N3O2S/c21-16-4-1-3-15(18(16)22)19(27)25-8-6-20(12-26)5-2-7-24(17(20)11-25)10-14-9-23-13-28-14/h1,3-4,9,13,17,26H,2,5-8,10-12H2/t17-,20-/m0/s1.
What are the key properties of [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone?
[(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone has a molecular weight of 407.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 169410644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).