(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone

C46H49Cl4N5O6S — CID 160986881

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone
SMILESCS(=O)(=O)N1CC(OCc2cc(Cl)ccc2Cl)(C(=O)N2CCN(C3CC3)c3ccccc32)C1.O=C(N1CCN(C2CC2)c2ccccc21)C1(OCc2cc(Cl)ccc2Cl)CCC1
InChIInChI=1S/C23H25Cl2N3O4S.C23H24Cl2N2O2/c1-33(30,31)26-14-23(15-26,32-13-16-12-17(24)6-9-19(16)25)22(29)28-11-10-27(18-7-8-18)20-4-2-3-5-21(20)28;24-17-6-9-19(25)16(14-17)15-29-23(10-3-11-23)22(28)27-13-12-26(18-7-8-18)20-4-1-2-5-21(20)27/h2-6,9,12,18H,7-8,10-11,13-15H2,1H3;1-2,4-6,9,14,18H,3,7-8,10-13,15H2
InChIKeyTUCAUQOSPCJUNQ-UHFFFAOYSA-N
MW941.81 g/mol
LogP8.99
Rot. Bonds11

About (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone (PubChem CID 160986881) has the molecular formula C46H49Cl4N5O6S and a molecular weight of 941.81 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone
PubChem CID160986881
Molecular FormulaC46H49Cl4N5O6S
Molecular Weight941.81 g/mol
Exact Mass939.22
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone
SMILESCS(=O)(=O)N1CC(OCc2cc(Cl)ccc2Cl)(C(=O)N2CCN(C3CC3)c3ccccc32)C1.O=C(N1CCN(C2CC2)c2ccccc21)C1(OCc2cc(Cl)ccc2Cl)CCC1
InChIInChI=1S/C23H25Cl2N3O4S.C23H24Cl2N2O2/c1-33(30,31)26-14-23(15-26,32-13-16-12-17(24)6-9-19(16)25)22(29)28-11-10-27(18-7-8-18)20-4-2-3-5-21(20)28;24-17-6-9-19(25)16(14-17)15-29-23(10-3-11-23)22(28)27-13-12-26(18-7-8-18)20-4-1-2-5-21(20)27/h2-6,9,12,18H,7-8,10-11,13-15H2,1H3;1-2,4-6,9,14,18H,3,7-8,10-13,15H2
InChIKeyTUCAUQOSPCJUNQ-UHFFFAOYSA-N
XLogP8.99
TPSA102.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.81
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone (CID 160986881) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone is CS(=O)(=O)N1CC(OCc2cc(Cl)ccc2Cl)(C(=O)N2CCN(C3CC3)c3ccccc32)C1.O=C(N1CCN(C2CC2)c2ccccc21)C1(OCc2cc(Cl)ccc2Cl)CCC1.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone?
The InChIKey is TUCAUQOSPCJUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O4S.C23H24Cl2N2O2/c1-33(30,31)26-14-23(15-26,32-13-16-12-17(24)6-9-19(16)25)22(29)28-11-10-27(18-7-8-18)20-4-2-3-5-21(20)28;24-17-6-9-19(25)16(14-17)15-29-23(10-3-11-23)22(28)27-13-12-26(18-7-8-18)20-4-1-2-5-21(20)27/h2-6,9,12,18H,7-8,10-11,13-15H2,1H3;1-2,4-6,9,14,18H,3,7-8,10-13,15H2.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone has a molecular weight of 941.81 g/mol, XLogP of 8.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone is sourced from PubChem (CID 160986881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).