ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

C27H27FN2O5 — CID 5017504

IUPACethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27FN2O5/c1-4-33-26(32)24-22(15-5-10-20-21(11-15)35-14-34-20)23-18(12-27(2,3)13-19(23)31)30(25(24)29)17-8-6-16(28)7-9-17/h5-11,22H,4,12-14,29H2,1-3H3
InChIKeyCRWMBZCBQKOBNR-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.53
Rot. Bonds4

About ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate

ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 5017504) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID5017504
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Nameethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27FN2O5/c1-4-33-26(32)24-22(15-5-10-20-21(11-15)35-14-34-20)23-18(12-27(2,3)13-19(23)31)30(25(24)29)17-8-6-16(28)7-9-17/h5-11,22H,4,12-14,29H2,1-3H3
InChIKeyCRWMBZCBQKOBNR-UHFFFAOYSA-N
XLogP4.53
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041604
ethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041980
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
ethyl 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871569
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
ethyl 2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 172871608
ethyl (4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 1241106
butyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989872
ethyl (4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041992
ethyl (4R)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041660
pentyl (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989876
4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2900697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate (CID 5017504) is ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is CRWMBZCBQKOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-4-33-26(32)24-22(15-5-10-20-21(11-15)35-14-34-20)23-18(12-27(2,3)13-19(23)31)30(25(24)29)17-8-6-16(28)7-9-17/h5-11,22H,4,12-14,29H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate?
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 5017504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).