methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

C20H19FN2O4 — CID 118510657

IUPACmethyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@H]2[C@H](c3ccncc3)[C@@H]3CC[C@@H]2O3)c1
InChIInChI=1S/C20H19FN2O4/c1-26-20(25)12-2-3-13(21)14(10-12)23-19(24)18-16-5-4-15(27-16)17(18)11-6-8-22-9-7-11/h2-3,6-10,15-18H,4-5H2,1H3,(H,23,24)/t15-,16-,17+,18+/m0/s1
InChIKeyYTXOINFLYGDVJG-WNRNVDISSA-N
MW370.38 g/mol
LogP2.91
Rot. Bonds4

About methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (PubChem CID 118510657) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
PubChem CID118510657
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Namemethyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@H]2[C@H](c3ccncc3)[C@@H]3CC[C@@H]2O3)c1
InChIInChI=1S/C20H19FN2O4/c1-26-20(25)12-2-3-13(21)14(10-12)23-19(24)18-16-5-4-15(27-16)17(18)11-6-8-22-9-7-11/h2-3,6-10,15-18H,4-5H2,1H3,(H,23,24)/t15-,16-,17+,18+/m0/s1
InChIKeyYTXOINFLYGDVJG-WNRNVDISSA-N
XLogP2.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
molecular hydrogen;(2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 144960996
methyl 4-fluoro-3-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]benzoate
CID 86994028
(1S,2R,3R,4S)-3-[(2-fluoro-5-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210793
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
CID 51873768
methyl 4-fluoro-3-[(4-hydroxypyrrolidine-2-carbonyl)amino]benzoate
CID 43703157
(1R,2R,3S,4S)-3-(4-carbamoylphenyl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510771
methyl 3-[[2-(cyclopentylamino)acetyl]amino]-4-fluorobenzoate
CID 60848172
(1R,2R,3S,4S)-3-[(3,4-difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557756
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(4-chloro-3-methylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129286784

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (CID 118510657) is methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)[C@H]2[C@H](c3ccncc3)[C@@H]3CC[C@@H]2O3)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The InChIKey is YTXOINFLYGDVJG-WNRNVDISSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-26-20(25)12-2-3-13(21)14(10-12)23-19(24)18-16-5-4-15(27-16)17(18)11-6-8-22-9-7-11/h2-3,6-10,15-18H,4-5H2,1H3,(H,23,24)/t15-,16-,17+,18+/m0/s1.
What are the key properties of methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate has a molecular weight of 370.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(1S,2S,3R,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).