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

C27H32N3O6PS — CID 142561562

IUPAC2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCc1cc(-c2ccc3c(c2)COCC3)cc(P)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC(C)C)CO2
InChIInChI=1S/C27H32N3O6PS/c1-16(2)36-22-13-30-27(35-15-22)12-26(28-30)38(32,33)29-25(31)11-23-17(3)8-20(10-24(23)37)19-5-4-18-6-7-34-14-21(18)9-19/h4-5,8-10,12,16,22H,6-7,11,13-15,37H2,1-3H3,(H,29,31)
InChIKeyDDPBZPCNLFTZGW-UHFFFAOYSA-N
MW557.61 g/mol
LogP2.67
Rot. Bonds7

About 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (PubChem CID 142561562) has the molecular formula C27H32N3O6PS and a molecular weight of 557.61 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
PubChem CID142561562
Molecular FormulaC27H32N3O6PS
Molecular Weight557.61 g/mol
Exact Mass557.17
IUPAC Name2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide
SMILESCc1cc(-c2ccc3c(c2)COCC3)cc(P)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC(C)C)CO2
InChIInChI=1S/C27H32N3O6PS/c1-16(2)36-22-13-30-27(35-15-22)12-26(28-30)38(32,33)29-25(31)11-23-17(3)8-20(10-24(23)37)19-5-4-18-6-7-34-14-21(18)9-19/h4-5,8-10,12,16,22H,6-7,11,13-15,37H2,1-3H3,(H,29,31)
InChIKeyDDPBZPCNLFTZGW-UHFFFAOYSA-N
XLogP2.67
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 52.67
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-propan-2-yloxy-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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide (CID 142561562) is 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is Cc1cc(-c2ccc3c(c2)COCC3)cc(P)c1CC(=O)NS(=O)(=O)c1cc2n(n1)CC(OC(C)C)CO2.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide?
The InChIKey is DDPBZPCNLFTZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O6PS/c1-16(2)36-22-13-30-27(35-15-22)12-26(28-30)38(32,33)29-25(31)11-23-17(3)8-20(10-24(23)37)19-5-4-18-6-7-34-14-21(18)9-19/h4-5,8-10,12,16,22H,6-7,11,13-15,37H2,1-3H3,(H,29,31).
What are the key properties of 2-[4-(3,4-dihydro-1H-isochromen-7-yl)-2-methyl-6-phosphanylphenyl]-N-[(6-propan-2-yloxy-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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide has a molecular weight of 557.61 g/mol, XLogP of 2.67, 7 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-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 142561562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).