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

C26H23Cl2F2N3O5 — CID 151718512

IUPAC6-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
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(C(=O)C4(F)CC4)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C26H23Cl2F2N3O5/c27-14-1-4-19-18(7-14)33(23(36)26(30)5-6-26)9-20(38-19)22(35)32-25-11-24(12-25,13-25)31-21(34)10-37-15-2-3-16(28)17(29)8-15/h1-4,7-8,20H,5-6,9-13H2,(H,31,34)(H,32,35)
InChIKeyRIBNEBRCLCSMJF-UHFFFAOYSA-N
MW566.39 g/mol
LogP3.72
Rot. Bonds7

About 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

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 (PubChem CID 151718512) has the molecular formula C26H23Cl2F2N3O5 and a molecular weight of 566.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID151718512
Molecular FormulaC26H23Cl2F2N3O5
Molecular Weight566.39 g/mol
Exact Mass565.10
IUPAC Name6-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
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(C(=O)C4(F)CC4)c4cc(Cl)ccc4O3)(C1)C2
InChIInChI=1S/C26H23Cl2F2N3O5/c27-14-1-4-19-18(7-14)33(23(36)26(30)5-6-26)9-20(38-19)22(35)32-25-11-24(12-25,13-25)31-21(34)10-37-15-2-3-16(28)17(29)8-15/h1-4,7-8,20H,5-6,9-13H2,(H,31,34)(H,32,35)
InChIKeyRIBNEBRCLCSMJF-UHFFFAOYSA-N
XLogP3.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155256788
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
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(2,2-difluoro-1-methylcyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260173
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586609
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
tert-butyl 2-[(2R)-6-chloro-2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetate
CID 155260194
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(2-ethoxyethylsulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 142586704
(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
6-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(3-methylsulfanylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163721108
(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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CN(C(=O)C4(F)CC4)c4cc(Cl)ccc4O3)(C1)C2.
What is the InChIKey of 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?
The InChIKey is RIBNEBRCLCSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N3O5/c27-14-1-4-19-18(7-14)33(23(36)26(30)5-6-26)9-20(38-19)22(35)32-25-11-24(12-25,13-25)31-21(34)10-37-15-2-3-16(28)17(29)8-15/h1-4,7-8,20H,5-6,9-13H2,(H,31,34)(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 566.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151718512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).