4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H24F2N2O4 — CID 2900111

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H24F2N2O4/c1-13-22(25(32)30-17-6-5-15(27)9-16(17)28)23(14-4-7-20-21(8-14)34-12-33-20)24-18(29-13)10-26(2,3)11-19(24)31/h4-9,23,29H,10-12H2,1-3H3,(H,30,32)
InChIKeyRMQRBNGMMYOARQ-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.94
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2900111) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2900111
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H24F2N2O4/c1-13-22(25(32)30-17-6-5-15(27)9-16(17)28)23(14-4-7-20-21(8-14)34-12-33-20)24-18(29-13)10-26(2,3)11-19(24)31/h4-9,23,29H,10-12H2,1-3H3,(H,30,32)
InChIKeyRMQRBNGMMYOARQ-UHFFFAOYSA-N
XLogP4.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone
CID 6325654
2-((4-(benzo[d][1,3]dioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)-N-(2-ethylphenyl)acetamide
CID 660041
2-((4-(benzo[d][1,3]dioxol-5-yl)-3-cyano-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)thio)-N-(2,4-dimethylphenyl)acetamide
CID 2909919
3-(1,3-benzodioxol-5-yl)-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3149724
9-(1,3-Benzodioxol-5-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 982995
1-(5-Acetyl-6-benzo[1,3]dioxol-5-yl-4-hydroxy-4-methyl-2-phenylamino-cyclohex-1-enyl)-ethanone
CID 651398
4-(1,3-benzodioxol-5-yl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 2956882
9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 3244641
Methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 3244690
Methyl 2-amino-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 5069588
(R)-N-(4-(5-(benzo[d][1,3]dioxol-5-yl)-3-oxocyclohex-1-enyl)phenyl)acetamide
CID 42628193
N-[4-[(5R)-5-(3,4-dimethoxyphenyl)-3-oxocyclohexen-1-yl]phenyl]acetamide
CID 44143764

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2900111) is 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2F)C(c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is RMQRBNGMMYOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c1-13-22(25(32)30-17-6-5-15(27)9-16(17)28)23(14-4-7-20-21(8-14)34-12-33-20)24-18(29-13)10-26(2,3)11-19(24)31/h4-9,23,29H,10-12H2,1-3H3,(H,30,32).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 466.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(2,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2900111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).