(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H32FN3O — CID 134355237

IUPAC(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(F)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H32FN3O/c1-14(2)20(13-25-8-6-15(3)7-9-25)24-21(26)19-11-16-4-5-18(22)10-17(16)12-23-19/h4-5,10,14-15,19-20,23H,6-9,11-13H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyQSGFQCPMCVXKKE-WOJBJXKFSA-N
MW361.51 g/mol
LogP2.71
Rot. Bonds5

About (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355237) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355237
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(F)cc3CN2)C(C)C)CC1
InChIInChI=1S/C21H32FN3O/c1-14(2)20(13-25-8-6-15(3)7-9-25)24-21(26)19-11-16-4-5-18(22)10-17(16)12-23-19/h4-5,10,14-15,19-20,23H,6-9,11-13H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyQSGFQCPMCVXKKE-WOJBJXKFSA-N
XLogP2.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355237) is (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(F)cc3CN2)C(C)C)CC1.
What is the InChIKey of (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is QSGFQCPMCVXKKE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-14(2)20(13-25-8-6-15(3)7-9-25)24-21(26)19-11-16-4-5-18(22)10-17(16)12-23-19/h4-5,10,14-15,19-20,23H,6-9,11-13H2,1-3H3,(H,24,26)/t19-,20-/m1/s1.
What are the key properties of (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).