2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

C50H45BN4O12S — CID 159994968

IUPAC2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1
InChIInChI=1S/C26H25BN2O7.C24H20N2O5S/c1-29-15-25(30)35-27(36-26(31)16-29)17-6-8-18(9-7-17)33-23-12-11-21-20(23)4-3-5-22(21)34-19-10-13-24(32-2)28-14-19;1-29-24-12-9-17(14-25-24)31-20-4-2-3-18-19(20)10-11-21(18)30-16-7-5-15(6-8-16)22-13-23(27)26-32(22)28/h3-10,13-14,23H,11-12,15-16H2,1-2H3;2-9,12-14,21H,10-11H2,1H3,(H,26,27)/t23-;21-,32?/m11/s1
InChIKeyOHKRBNAKZPGCHF-CUVFZVLSSA-N
MW936.80 g/mol
LogP6.76
Rot. Bonds12

About 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one

2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 159994968) has the molecular formula C50H45BN4O12S and a molecular weight of 936.80 g/mol. Its IUPAC name is 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
PubChem CID159994968
Molecular FormulaC50H45BN4O12S
Molecular Weight936.80 g/mol
Exact Mass936.28
IUPAC Name2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
SMILESCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1
InChIInChI=1S/C26H25BN2O7.C24H20N2O5S/c1-29-15-25(30)35-27(36-26(31)16-29)17-6-8-18(9-7-17)33-23-12-11-21-20(23)4-3-5-22(21)34-19-10-13-24(32-2)28-14-19;1-29-24-12-9-17(14-25-24)31-20-4-2-3-18-19(20)10-11-21(18)30-16-7-5-15(6-8-16)22-13-23(27)26-32(22)28/h3-10,13-14,23H,11-12,15-16H2,1-2H3;2-9,12-14,21H,10-11H2,1H3,(H,26,27)/t23-;21-,32?/m11/s1
InChIKeyOHKRBNAKZPGCHF-CUVFZVLSSA-N
XLogP6.76
TPSA183.17 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.80
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 159994968) is 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(B3OC(=O)CN(C)CC(=O)O3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3=CC(=O)NS3=O)cc2)cn1.
What is the InChIKey of 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is OHKRBNAKZPGCHF-CUVFZVLSSA-N. The full InChI is InChI=1S/C26H25BN2O7.C24H20N2O5S/c1-29-15-25(30)35-27(36-26(31)16-29)17-6-8-18(9-7-17)33-23-12-11-21-20(23)4-3-5-22(21)34-19-10-13-24(32-2)28-14-19;1-29-24-12-9-17(14-25-24)31-20-4-2-3-18-19(20)10-11-21(18)30-16-7-5-15(6-8-16)22-13-23(27)26-32(22)28/h3-10,13-14,23H,11-12,15-16H2,1-2H3;2-9,12-14,21H,10-11H2,1H3,(H,26,27)/t23-;21-,32?/m11/s1.
What are the key properties of 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one?
2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 936.80 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 159994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).