4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate — IUPAC name, SMILES, InChIKey & properties

Name: 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate

4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate (PubChem CID 161111038) has the molecular formula C103H98F3N13O21 and a molecular weight of 1910.98 g/mol. Its IUPAC name is 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate.

Molecular Properties

Compound Name	4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
PubChem CID	161111038
Molecular Formula	C103H98F3N13O21
Molecular Weight	1910.98 g/mol
Exact Mass	1909.70
IUPAC Name	4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
SMILES	Cc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)on1.O=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)on4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[n+]5ccc(-c6ccccn6)cc5)cc4)cccc3C2=O)C(=O)C1.O=C[O-]
InChI	InChI=1S/C32H28N3O4.C28H26F3N5O4.C23H25N3O6.C19H18N2O5.CH2O2/c36-25-11-12-29(30(37)18-25)35-20-27-26(32(35)38)4-3-6-31(27)39-21-23-9-7-22(8-10-23)19-34-16-13-24(14-17-34)28-5-1-2-15-33-28;29-28(30,31)27-33-32-25-15-34(10-11-35(25)27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-36(26(20)39)22-9-8-19(37)12-23(22)38;27-16-4-5-20(21(28)11-16)26-13-19-18(23(26)29)2-1-3-22(19)31-14-15-10-17(32-24-15)12-25-6-8-30-9-7-25;1-11-7-13(26-20-11)10-25-18-4-2-3-14-15(18)9-21(19(14)24)16-6-5-12(22)8-17(16)23;2-1-3/h1-10,13-17,29H,11-12,18-21H2;1-7,22H,8-16H2;1-3,10,20H,4-9,11-14H2;2-4,7,16H,5-6,8-10H2,1H3;1H,(H,2,3)/q+1;;;;/p-1
InChIKey	UJRQDAHSOKTGPM-UHFFFAOYSA-M
XLogP	10.16
TPSA	410.10 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	23
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.98
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

The IUPAC name of 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate (CID 161111038) is 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate.

What is the SMILES notation for 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

The canonical SMILES for 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate is Cc1cc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)on1.O=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)on4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[n+]5ccc(-c6ccccn6)cc5)cc4)cccc3C2=O)C(=O)C1.O=C[O-].

What is the InChIKey of 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

The InChIKey is UJRQDAHSOKTGPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N3O4.C28H26F3N5O4.C23H25N3O6.C19H18N2O5.CH2O2/c36-25-11-12-29(30(37)18-25)35-20-27-26(32(35)38)4-3-6-31(27)39-21-23-9-7-22(8-10-23)19-34-16-13-24(14-17-34)28-5-1-2-15-33-28;29-28(30,31)27-33-32-25-15-34(10-11-35(25)27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-36(26(20)39)22-9-8-19(37)12-23(22)38;27-16-4-5-20(21(28)11-16)26-13-19-18(23(26)29)2-1-3-22(19)31-14-15-10-17(32-24-15)12-25-6-8-30-9-7-25;1-11-7-13(26-20-11)10-25-18-4-2-3-14-15(18)9-21(19(14)24)16-6-5-12(22)8-17(16)23;2-1-3/h1-10,13-17,29H,11-12,18-21H2;1-7,22H,8-16H2;1-3,10,20H,4-9,11-14H2;2-4,7,16H,5-6,8-10H2,1H3;1H,(H,2,3)/q+1;;;;/p-1.

What are the key properties of 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

Where does this data come from?

All data for 4-[7-[(3-methyl-1,2-oxazol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate is sourced from PubChem (CID 161111038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).