5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H21F2N3O2 — CID 71974458

IUPAC5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C16H21F2N3O2/c1-2-7-19-15(22)5-8-20-16(23)21-9-6-11-12(10-21)14(18)4-3-13(11)17/h3-4H,2,5-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyXQNSDUDNCVJMKM-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.95
Rot. Bonds5

About 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71974458) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71974458
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)CCNC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C16H21F2N3O2/c1-2-7-19-15(22)5-8-20-16(23)21-9-6-11-12(10-21)14(18)4-3-13(11)17/h3-4H,2,5-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyXQNSDUDNCVJMKM-UHFFFAOYSA-N
XLogP1.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
1-N-benzyl-3-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 3222825
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3255338
N~3~-benzyl-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide
CID 3244897
4-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 5123397
3-[4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025782
1-(2-methylbenzyl)tetrahydropyrimidin-2(1H)-one
CID 3243592
1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-4,4,6-trimethyltetrahydropyrimidine-2(1H)-thione
CID 3503097
2-(N-Propylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 3859615
N-(5-fluoro-2-methylbenzyl)-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide
CID 24819258
6-(4-fluorobenzyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 2826293
1-N,1-N-dimethyl-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 4651696

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71974458) is 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCNC(=O)CCNC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XQNSDUDNCVJMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-2-7-19-15(22)5-8-20-16(23)21-9-6-11-12(10-21)14(18)4-3-13(11)17/h3-4H,2,5-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 325.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[3-oxo-3-(propylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71974458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).