2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

C21H22FN3O3 — CID 171675946

IUPAC2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(NCC1CCOC1)c1cccc2c1CCN(C(=O)c1ccncc1F)C2
InChIInChI=1S/C21H22FN3O3/c22-19-11-23-7-4-18(19)21(27)25-8-5-16-15(12-25)2-1-3-17(16)20(26)24-10-14-6-9-28-13-14/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,24,26)
InChIKeyWUODIMIIAXXNJB-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.19
Rot. Bonds4

About 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 171675946) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID171675946
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(NCC1CCOC1)c1cccc2c1CCN(C(=O)c1ccncc1F)C2
InChIInChI=1S/C21H22FN3O3/c22-19-11-23-7-4-18(19)21(27)25-8-5-16-15(12-25)2-1-3-17(16)20(26)24-10-14-6-9-28-13-14/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,24,26)
InChIKeyWUODIMIIAXXNJB-UHFFFAOYSA-N
XLogP2.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-hydrazinyl-N-(oxolan-3-ylmethyl)benzamide
CID 62824048
3-fluoro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
CID 115646155
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 99990409
(3-fluoro-4-pyridinyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 64949904
N-[[(3S)-oxolan-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 94124241
N-(oxolan-3-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104614955
2-(methylamino)-N-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 62824934
4-amino-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 81240575
3-chloro-N-[2-[(3R)-oxolan-3-yl]ethyl]pyridine-4-carboxamide
CID 124679731
(4-cyclopropylidenepiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121184189
3-fluoro-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 130678795
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-chloro-4-pyridinyl)methanone
CID 66483208

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 171675946) is 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is O=C(NCC1CCOC1)c1cccc2c1CCN(C(=O)c1ccncc1F)C2.
What is the InChIKey of 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is WUODIMIIAXXNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-19-11-23-7-4-18(19)21(27)25-8-5-16-15(12-25)2-1-3-17(16)20(26)24-10-14-6-9-28-13-14/h1-4,7,11,14H,5-6,8-10,12-13H2,(H,24,26).
What are the key properties of 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyridine-4-carbonyl)-N-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 171675946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).