(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H31FN2O — CID 134355604

IUPAC(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(F)cc2CN1
InChIInChI=1S/C21H31FN2O/c1-14(2)19(10-15-6-4-3-5-7-15)24-21(25)20-12-16-8-9-18(22)11-17(16)13-23-20/h8-9,11,14-15,19-20,23H,3-7,10,12-13H2,1-2H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyWCYXBMFWVFXAKQ-WOJBJXKFSA-N
MW346.49 g/mol
LogP3.95
Rot. Bonds5

About (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 134355604) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID134355604
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(F)cc2CN1
InChIInChI=1S/C21H31FN2O/c1-14(2)19(10-15-6-4-3-5-7-15)24-21(25)20-12-16-8-9-18(22)11-17(16)13-23-20/h8-9,11,14-15,19-20,23H,3-7,10,12-13H2,1-2H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyWCYXBMFWVFXAKQ-WOJBJXKFSA-N
XLogP3.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
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CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 134355604) is (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)[C@@H](CC1CCCCC1)NC(=O)[C@H]1Cc2ccc(F)cc2CN1.
What is the InChIKey of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WCYXBMFWVFXAKQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-14(2)19(10-15-6-4-3-5-7-15)24-21(25)20-12-16-8-9-18(22)11-17(16)13-23-20/h8-9,11,14-15,19-20,23H,3-7,10,12-13H2,1-2H3,(H,24,25)/t19-,20-/m1/s1.
What are the key properties of (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 346.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 134355604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).