[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone

C22H23FN4OS — CID 42451284

IUPAC[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C22H23FN4OS/c23-18-5-1-3-16(12-18)22(28)27-10-8-21-17(14-27)4-2-9-26(21)13-15-6-7-19-20(11-15)25-29-24-19/h1,3,5-7,11-12,17,21H,2,4,8-10,13-14H2/t17-,21+/m1/s1
InChIKeyGAWHXMVDMCUJTM-UTKZUKDTSA-N
MW410.52 g/mol
LogP3.96
Rot. Bonds3

About [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone

[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone (PubChem CID 42451284) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
PubChem CID42451284
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C22H23FN4OS/c23-18-5-1-3-16(12-18)22(28)27-10-8-21-17(14-27)4-2-9-26(21)13-15-6-7-19-20(11-15)25-29-24-19/h1,3,5-7,11-12,17,21H,2,4,8-10,13-14H2/t17-,21+/m1/s1
InChIKeyGAWHXMVDMCUJTM-UTKZUKDTSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[(4aR,8aS)-1-[(3,5-difluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56643300
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
CID 26278432
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-(3-fluorobenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116570
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199131
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
[3-(2-aminoethyl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 63767654

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone (CID 42451284) is [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2Cc2ccc3nsnc3c2)C1.
What is the InChIKey of [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone?
The InChIKey is GAWHXMVDMCUJTM-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H23FN4OS/c23-18-5-1-3-16(12-18)22(28)27-10-8-21-17(14-27)4-2-9-26(21)13-15-6-7-19-20(11-15)25-29-24-19/h1,3,5-7,11-12,17,21H,2,4,8-10,13-14H2/t17-,21+/m1/s1.
What are the key properties of [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone?
[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone has a molecular weight of 410.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 42451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).