(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one

C20H20N4O4 — CID 29092013

IUPAC(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ncn(Cc2cccc(C)c2)n1
InChIInChI=1S/C20H20N4O4/c1-12-5-4-6-13(9-12)10-24-11-21-20(23-24)22-18-14-7-8-15(26-2)17(27-3)16(14)19(25)28-18/h4-9,11,18H,10H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyVOTDYYFAUFCALZ-GOSISDBHSA-N
MW380.40 g/mol
LogP2.93
Rot. Bonds6

About (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one

(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one (PubChem CID 29092013) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one
PubChem CID29092013
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ncn(Cc2cccc(C)c2)n1
InChIInChI=1S/C20H20N4O4/c1-12-5-4-6-13(9-12)10-24-11-21-20(23-24)22-18-14-7-8-15(26-2)17(27-3)16(14)19(25)28-18/h4-9,11,18H,10H2,1-3H3,(H,22,23)/t18-/m1/s1
InChIKeyVOTDYYFAUFCALZ-GOSISDBHSA-N
XLogP2.93
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one (CID 29092013) is (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ncn(Cc2cccc(C)c2)n1.
What is the InChIKey of (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one?
The InChIKey is VOTDYYFAUFCALZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12-5-4-6-13(9-12)10-24-11-21-20(23-24)22-18-14-7-8-15(26-2)17(27-3)16(14)19(25)28-18/h4-9,11,18H,10H2,1-3H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one?
(3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one has a molecular weight of 380.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-dimethoxy-3-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 29092013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).