N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide

C25H27F2N3O4 — CID 143662288

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1C1CC2CNC(C)CC2N(C)C1=O
InChIInChI=1S/C25H27F2N3O4/c1-13-4-5-15(23(31)29-17-6-7-21-22(11-17)34-25(26,27)33-21)9-18(13)19-10-16-12-28-14(2)8-20(16)30(3)24(19)32/h4-7,9,11,14,16,19-20,28H,8,10,12H2,1-3H3,(H,29,31)
InChIKeyNBOCCHPHIOTEPD-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.88
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide (PubChem CID 143662288) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide
PubChem CID143662288
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1C1CC2CNC(C)CC2N(C)C1=O
InChIInChI=1S/C25H27F2N3O4/c1-13-4-5-15(23(31)29-17-6-7-21-22(11-17)34-25(26,27)33-21)9-18(13)19-10-16-12-28-14(2)8-20(16)30(3)24(19)32/h4-7,9,11,14,16,19-20,28H,8,10,12H2,1-3H3,(H,29,31)
InChIKeyNBOCCHPHIOTEPD-UHFFFAOYSA-N
XLogP3.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide (CID 143662288) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1C1CC2CNC(C)CC2N(C)C1=O.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide?
The InChIKey is NBOCCHPHIOTEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-13-4-5-15(23(31)29-17-6-7-21-22(11-17)34-25(26,27)33-21)9-18(13)19-10-16-12-28-14(2)8-20(16)30(3)24(19)32/h4-7,9,11,14,16,19-20,28H,8,10,12H2,1-3H3,(H,29,31).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide has a molecular weight of 471.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(1,7-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-3-yl)-4-methylbenzamide is sourced from PubChem (CID 143662288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).