5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H20FN3O2 — CID 138994211

IUPAC5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1
InChIInChI=1S/C16H20FN3O2/c17-13-5-3-4-11-10-20(9-7-12(11)13)16(22)19-14-6-1-2-8-18-15(14)21/h3-5,14H,1-2,6-10H2,(H,18,21)(H,19,22)
InChIKeyOCEWWAKODIWJGF-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.56
Rot. Bonds1

About 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138994211) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138994211
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1
InChIInChI=1S/C16H20FN3O2/c17-13-5-3-4-11-10-20(9-7-12(11)13)16(22)19-14-6-1-2-8-18-15(14)21/h3-5,14H,1-2,6-10H2,(H,18,21)(H,19,22)
InChIKeyOCEWWAKODIWJGF-UHFFFAOYSA-N
XLogP1.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6,7-dimethoxy-N-[(3R)-2-oxoazepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94030524
(2R)-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]morpholine-4-carboxamide
CID 94030560
6-oxo-N-(2-oxoazepan-3-yl)-1H-pyridine-2-carboxamide
CID 107262114
2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 95047272
2-[(2-fluorophenyl)methylsulfonyl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 51946917
2-[(2-fluorophenyl)methylsulfonyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 51946918
(2S)-2-benzyl-N-[(3R)-2-oxoazepan-3-yl]morpholine-4-carboxamide
CID 124616348
3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 81498086
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
(3R)-1-[(2-oxopiperidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120603
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
4-[(2-fluorophenyl)methyl]-1-methyl-N-(2-oxopiperidin-3-yl)piperidine-4-carboxamide
CID 110111295

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138994211) is 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1.
What is the InChIKey of 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OCEWWAKODIWJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c17-13-5-3-4-11-10-20(9-7-12(11)13)16(22)19-14-6-1-2-8-18-15(14)21/h3-5,14H,1-2,6-10H2,(H,18,21)(H,19,22).
What are the key properties of 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138994211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).