6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one

C23H23F2N5O3 — CID 162511000

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
SMILESCN(Cc1ccccc1N1CCOCC1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C23H23F2N5O3/c1-28(13-17-4-2-3-5-19(17)29-8-10-32-11-9-29)30-14-16-7-6-15(12-18(16)23(30)31)21-26-27-22(33-21)20(24)25/h2-7,12,20H,8-11,13-14H2,1H3
InChIKeyUXILYQZUXOYYEK-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.51
Rot. Bonds6

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one (PubChem CID 162511000) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
PubChem CID162511000
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one
SMILESCN(Cc1ccccc1N1CCOCC1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C23H23F2N5O3/c1-28(13-17-4-2-3-5-19(17)29-8-10-32-11-9-29)30-14-16-7-6-15(12-18(16)23(30)31)21-26-27-22(33-21)20(24)25/h2-7,12,20H,8-11,13-14H2,1H3
InChIKeyUXILYQZUXOYYEK-UHFFFAOYSA-N
XLogP3.51
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-pyrazin-2-yloxyphenyl)methyl]amino]-3H-isoindol-1-one
CID 162511094
tert-butyl N-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-methylcarbamate
CID 164717031
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(3-pyrazin-2-ylphenyl)methyl]amino]-3H-isoindol-1-one
CID 162510985
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 47012873
(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 34875886
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
CID 138597760
2-(4-benzyloxan-4-yl)-6-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 137472567
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-1-(2-morpholin-4-ylphenyl)methanamine
CID 34914349
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one (CID 162511000) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one is CN(Cc1ccccc1N1CCOCC1)N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one?
The InChIKey is UXILYQZUXOYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-28(13-17-4-2-3-5-19(17)29-8-10-32-11-9-29)30-14-16-7-6-15(12-18(16)23(30)31)21-26-27-22(33-21)20(24)25/h2-7,12,20H,8-11,13-14H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one has a molecular weight of 455.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 162511000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).