(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H20ClFN2O5 — CID 142586574

IUPAC(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)[C@@H]3COc4ccccc4O3)(C1)C2
InChIInChI=1S/C22H20ClFN2O5/c23-14-6-5-13(7-15(14)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-8-30-16-3-1-2-4-17(16)31-18/h1-7,18H,8-12H2,(H,25,27)(H,26,28)/t18-,21?,22?/m0/s1
InChIKeyNTOCRSAKTRLWNZ-XTWGIRIWSA-N
MW446.86 g/mol
LogP2.61
Rot. Bonds6

About (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 142586574) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID142586574
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)[C@@H]3COc4ccccc4O3)(C1)C2
InChIInChI=1S/C22H20ClFN2O5/c23-14-6-5-13(7-15(14)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-8-30-16-3-1-2-4-17(16)31-18/h1-7,18H,8-12H2,(H,25,27)(H,26,28)/t18-,21?,22?/m0/s1
InChIKeyNTOCRSAKTRLWNZ-XTWGIRIWSA-N
XLogP2.61
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
(3S)-N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 142586673
(3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 155717054
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713
N-[(2S)-3-[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 166853525
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 151718512
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 163445519
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[(2R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163418805
(2S)-N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6,7-difluoro-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155257050
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(oxolane-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586616

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 142586574) is (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)[C@@H]3COc4ccccc4O3)(C1)C2.
What is the InChIKey of (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NTOCRSAKTRLWNZ-XTWGIRIWSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c23-14-6-5-13(7-15(14)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-8-30-16-3-1-2-4-17(16)31-18/h1-7,18H,8-12H2,(H,25,27)(H,26,28)/t18-,21?,22?/m0/s1.
What are the key properties of (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 446.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 142586574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).