N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide

C22H22FN3O — CID 97117742

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide
SMILESC[C@@H](CN1CCc2ccccc2C1)NC(=O)c1ccc2cccc(F)c2n1
InChIInChI=1S/C22H22FN3O/c1-15(13-26-12-11-16-5-2-3-6-18(16)14-26)24-22(27)20-10-9-17-7-4-8-19(23)21(17)25-20/h2-10,15H,11-14H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyKDDANNPUXNUQDJ-HNNXBMFYSA-N
MW363.44 g/mol
LogP3.55
Rot. Bonds4

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide (PubChem CID 97117742) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide
PubChem CID97117742
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide
SMILESC[C@@H](CN1CCc2ccccc2C1)NC(=O)c1ccc2cccc(F)c2n1
InChIInChI=1S/C22H22FN3O/c1-15(13-26-12-11-16-5-2-3-6-18(16)14-26)24-22(27)20-10-9-17-7-4-8-19(23)21(17)25-20/h2-10,15H,11-14H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyKDDANNPUXNUQDJ-HNNXBMFYSA-N
XLogP3.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2H-triazole-4-carboxamide
CID 95707705
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 95716732
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 97112518
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 70746163
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 97131820
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 74235313
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 155913072
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-pyrazin-2-ylbenzamide
CID 125166524
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-2-carboxamide
CID 37094959
N-(2,2-dimethoxyethyl)-8-fluoroquinoline-2-carboxamide
CID 110464548
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 50964315
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 125170468

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide (CID 97117742) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide is C[C@@H](CN1CCc2ccccc2C1)NC(=O)c1ccc2cccc(F)c2n1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide?
The InChIKey is KDDANNPUXNUQDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-15(13-26-12-11-16-5-2-3-6-18(16)14-26)24-22(27)20-10-9-17-7-4-8-19(23)21(17)25-20/h2-10,15H,11-14H2,1H3,(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 97117742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).