2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

C25H28N3O6PS — CID 138579656

IUPAC2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(-c4ccc5c(c4)COCC5)cc3P)nn2C1
InChIInChI=1S/C25H28N3O6PS/c1-15-7-18(17-4-3-16-5-6-33-13-19(16)8-17)9-22(35)21(15)10-23(29)27-36(30,31)24-11-25-28(26-24)12-20(32-2)14-34-25/h3-4,7-9,11,20H,5-6,10,12-14,35H2,1-2H3,(H,27,29)
InChIKeyLGVFZEIQPIOIAK-UHFFFAOYSA-N
MW529.56 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide

2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 138579656) has the molecular formula C25H28N3O6PS and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID138579656
Molecular FormulaC25H28N3O6PS
Molecular Weight529.56 g/mol
Exact Mass529.14
IUPAC Name2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCOC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(-c4ccc5c(c4)COCC5)cc3P)nn2C1
InChIInChI=1S/C25H28N3O6PS/c1-15-7-18(17-4-3-16-5-6-33-13-19(16)8-17)9-22(35)21(15)10-23(29)27-36(30,31)24-11-25-28(26-24)12-20(32-2)14-34-25/h3-4,7-9,11,20H,5-6,10,12-14,35H2,1-2H3,(H,27,29)
InChIKeyLGVFZEIQPIOIAK-UHFFFAOYSA-N
XLogP1.89
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 138579656) is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is COC1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(-c4ccc5c(c4)COCC5)cc3P)nn2C1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is LGVFZEIQPIOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O6PS/c1-15-7-18(17-4-3-16-5-6-33-13-19(16)8-17)9-22(35)21(15)10-23(29)27-36(30,31)24-11-25-28(26-24)12-20(32-2)14-34-25/h3-4,7-9,11,20H,5-6,10,12-14,35H2,1-2H3,(H,27,29).
What are the key properties of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 529.56 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 138579656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).