N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H16F2N2O3 — CID 71974305

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C18H16F2N2O3/c19-13-4-5-14(20)12-10-22(7-6-11(12)13)18(23)21-15-2-1-3-16-17(15)25-9-8-24-16/h1-5H,6-10H2,(H,21,23)
InChIKeyVYSQRMSTALTSPS-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.33
Rot. Bonds1

About N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71974305) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71974305
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc2c1OCCO2)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C18H16F2N2O3/c19-13-4-5-14(20)12-10-22(7-6-11(12)13)18(23)21-15-2-1-3-16-17(15)25-9-8-24-16/h1-5H,6-10H2,(H,21,23)
InChIKeyVYSQRMSTALTSPS-UHFFFAOYSA-N
XLogP3.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-piperidin-1-ylpiperidine-1-carboxamide
CID 71938980
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077295
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyiminoacetamide
CID 175477457
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-piperidin-1-ylacetamide chloride
CID 21228924
8-bromo-5-fluoro-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128663492
[4-[(2,3-dihydro-1,4-benzodioxin-5-ylamino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 71862526
8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128765230
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 86799645
6-fluoro-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917405
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(7-methylquinolin-4-yl)piperazine-1-carboxamide
CID 142847510
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 60544080

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71974305) is N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc2c1OCCO2)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VYSQRMSTALTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c19-13-4-5-14(20)12-10-22(7-6-11(12)13)18(23)21-15-2-1-3-16-17(15)25-9-8-24-16/h1-5H,6-10H2,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.33 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71974305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).