9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one

C21H20FN3OS — CID 171549904

IUPAC9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCc1nc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@H](CN)CF)cc1
InChIInChI=1S/C21H20FN3OS/c1-11-17(14-5-3-13(4-6-14)15(9-22)10-23)18-16-7-8-27-20(16)21(26)25-19(18)12(2)24-11/h3-8,15H,9-10,23H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyLJBHWDDHXQZNLF-HNNXBMFYSA-N
MW381.48 g/mol
LogP4.43
Rot. Bonds4

About 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one

9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one (PubChem CID 171549904) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one.

Molecular Properties

Compound Name9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
PubChem CID171549904
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
SMILESCc1nc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@H](CN)CF)cc1
InChIInChI=1S/C21H20FN3OS/c1-11-17(14-5-3-13(4-6-14)15(9-22)10-23)18-16-7-8-27-20(16)21(26)25-19(18)12(2)24-11/h3-8,15H,9-10,23H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyLJBHWDDHXQZNLF-HNNXBMFYSA-N
XLogP4.43
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(hydroxymethyl)-8-methyl-9-[4-[1-(methylamino)propan-2-yl]phenyl]-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549580
9-bromo-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549551
9-[4-(1-aminopropan-2-yl)phenyl]-6-chloro-8-methoxy-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549969
1-[4-(1-aminopropan-2-yl)phenyl]-7-hydroxy-2,4-dimethyl-5H-benzo[c][1,7]naphthyridin-6-one
CID 171549666
9-[4-[1-(aminomethyl)cyclopropyl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one
CID 171549748
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67446610
9-[4-(1-aminopropyl)phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67447177
9-[4-[(1R)-1-aminoethyl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234948
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
CID 67448029
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450966
9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447571

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The IUPAC name of 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one (CID 171549904) is 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one.
What is the SMILES notation for 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The canonical SMILES for 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one is Cc1nc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@H](CN)CF)cc1.
What is the InChIKey of 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
The InChIKey is LJBHWDDHXQZNLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-11-17(14-5-3-13(4-6-14)15(9-22)10-23)18-16-7-8-27-20(16)21(26)25-19(18)12(2)24-11/h3-8,15H,9-10,23H2,1-2H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one?
9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one has a molecular weight of 381.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(2R)-1-amino-3-fluoropropan-2-yl]phenyl]-6,8-dimethyl-5H-thieno[2,3-c][1,7]naphthyridin-4-one is sourced from PubChem (CID 171549904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).