(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide

C50H46Cl2F3N3O11 — CID 163811239

IUPAC(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide
SMILESCC1(F)Oc2cc3c(cc2O1)[C@](C)(C(=O)NC12CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C2)CO3.Cc1cc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)ccc1F
InChIInChI=1S/C25H23ClF2N2O6.C25H23ClFNO5/c1-22(12-34-17-7-19-18(6-14(17)22)35-23(2,28)36-19)21(32)30-25-9-24(10-25,11-25)29-20(31)8-33-13-3-4-15(26)16(27)5-13;1-14-6-16(3-4-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-7-15(26)2-5-21(17)33-22/h3-7H,8-12H2,1-2H3,(H,29,31)(H,30,32);2-7,22H,8-13H2,1H3,(H,28,31)/t22-,23?,24?,25?;22-,24?,25?/m10/s1
InChIKeyNNLBMAQUMGPLTK-HHVZWJPQSA-N
MW992.83 g/mol
LogP7.73
Rot. Bonds13

About (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide

(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide (PubChem CID 163811239) has the molecular formula C50H46Cl2F3N3O11 and a molecular weight of 992.83 g/mol. Its IUPAC name is (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide.

Molecular Properties

Compound Name(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide
PubChem CID163811239
Molecular FormulaC50H46Cl2F3N3O11
Molecular Weight992.83 g/mol
Exact Mass991.25
IUPAC Name(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide
SMILESCC1(F)Oc2cc3c(cc2O1)[C@](C)(C(=O)NC12CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C2)CO3.Cc1cc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)ccc1F
InChIInChI=1S/C25H23ClF2N2O6.C25H23ClFNO5/c1-22(12-34-17-7-19-18(6-14(17)22)35-23(2,28)36-19)21(32)30-25-9-24(10-25,11-25)29-20(31)8-33-13-3-4-15(26)16(27)5-13;1-14-6-16(3-4-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-7-15(26)2-5-21(17)33-22/h3-7H,8-12H2,1-2H3,(H,29,31)(H,30,32);2-7,22H,8-13H2,1H3,(H,28,31)/t22-,23?,24?,25?;22-,24?,25?/m10/s1
InChIKeyNNLBMAQUMGPLTK-HHVZWJPQSA-N
XLogP7.73
TPSA176.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.83
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide with MolForge

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Related Compounds

(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-[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
N-[3-[2-(6-chloro-4-ethyl-4-hydroxy-2,3-dihydrochromen-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 163727270
N-[3-[2-[(2S,4R)-6-chloro-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 163480039
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-[[1-(hydroxymethyl)cyclopropyl]amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163877508
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[6-chloro-4-(2-hydroxyacetyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163525279
(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
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
(2R,4S)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-2-methyl-3,4-dihydrochromene-2-carboxamide
CID 155256828
N-[3-[2-[(2R)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 163939105
(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
CID 163549155
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

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide?
The IUPAC name of (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide (CID 163811239) is (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide.
What is the SMILES notation for (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide?
The canonical SMILES for (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide is CC1(F)Oc2cc3c(cc2O1)[C@](C)(C(=O)NC12CC(NC(=O)COc4ccc(Cl)c(F)c4)(C1)C2)CO3.Cc1cc(OCC(=O)NC23CC(CC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(C2)C3)ccc1F.
What is the InChIKey of (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide?
The InChIKey is NNLBMAQUMGPLTK-HHVZWJPQSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6.C25H23ClFNO5/c1-22(12-34-17-7-19-18(6-14(17)22)35-23(2,28)36-19)21(32)30-25-9-24(10-25,11-25)29-20(31)8-33-13-3-4-15(26)16(27)5-13;1-14-6-16(3-4-18(14)27)32-10-23(31)28-25-11-24(12-25,13-25)9-20(30)22-8-19(29)17-7-15(26)2-5-21(17)33-22/h3-7H,8-12H2,1-2H3,(H,29,31)(H,30,32);2-7,22H,8-13H2,1H3,(H,28,31)/t22-,23?,24?,25?;22-,24?,25?/m10/s1.
What are the key properties of (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide?
(7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide has a molecular weight of 992.83 g/mol, XLogP of 7.73, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-fluoro-2,7-dimethyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide;N-[3-[2-[(2S)-6-chloro-4-oxo-2,3-dihydrochromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(4-fluoro-3-methylphenoxy)acetamide is sourced from PubChem (CID 163811239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).