(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C20H21FN2O3 — CID 95347335

IUPAC(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C20H21FN2O3/c1-12-6-17(20(22)24)16-4-2-3-5-18(16)23(12)9-13-7-15(21)8-14-10-25-11-26-19(13)14/h2-5,7-8,12,17H,6,9-11H2,1H3,(H2,22,24)/t12-,17-/m0/s1
InChIKeyMTUFHKSHWGPRBY-SJCJKPOMSA-N
MW356.40 g/mol
LogP3.06
Rot. Bonds3

About (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 95347335) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID95347335
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C20H21FN2O3/c1-12-6-17(20(22)24)16-4-2-3-5-18(16)23(12)9-13-7-15(21)8-14-10-25-11-26-19(13)14/h2-5,7-8,12,17H,6,9-11H2,1H3,(H2,22,24)/t12-,17-/m0/s1
InChIKeyMTUFHKSHWGPRBY-SJCJKPOMSA-N
XLogP3.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
(2S,4R)-1-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95141474
(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 52537486
(2S,4S)-2-methyl-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95584191
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-2-carboxamide
CID 47012412
(2S,4R)-1-[(4-cyanophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95146105
(5R)-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-(2-methoxyphenyl)-5-methyl-1,4-diazepane
CID 100715861
(2S,4R)-2-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95576424
[1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 47012409
(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95151811
(2S,4R)-2-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95282789
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 95347335) is (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cc(F)cc2c1OCOC2.
What is the InChIKey of (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is MTUFHKSHWGPRBY-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-12-6-17(20(22)24)16-4-2-3-5-18(16)23(12)9-13-7-15(21)8-14-10-25-11-26-19(13)14/h2-5,7-8,12,17H,6,9-11H2,1H3,(H2,22,24)/t12-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 95347335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).