N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide

C25H30F3N5O5S — CID 164573723

IUPACN-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NC1=CC=C2N(C3CCOCC3)CCOC2(C)C1)S(=O)(=O)c1cc(C(F)F)cc2c(F)[nH]nc12
InChIInChI=1S/C25H30F3N5O5S/c1-25-13-16(3-4-20(25)33(7-10-38-25)17-5-8-37-9-6-17)29-21(34)14-32(2)39(35,36)19-12-15(23(26)27)11-18-22(19)30-31-24(18)28/h3-4,11-12,17,23H,5-10,13-14H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyRLPZLLNVEOUGFJ-UHFFFAOYSA-N
MW569.61 g/mol
LogP2.82
Rot. Bonds7

About N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide

N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide (PubChem CID 164573723) has the molecular formula C25H30F3N5O5S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide
PubChem CID164573723
Molecular FormulaC25H30F3N5O5S
Molecular Weight569.61 g/mol
Exact Mass569.19
IUPAC NameN-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NC1=CC=C2N(C3CCOCC3)CCOC2(C)C1)S(=O)(=O)c1cc(C(F)F)cc2c(F)[nH]nc12
InChIInChI=1S/C25H30F3N5O5S/c1-25-13-16(3-4-20(25)33(7-10-38-25)17-5-8-37-9-6-17)29-21(34)14-32(2)39(35,36)19-12-15(23(26)27)11-18-22(19)30-31-24(18)28/h3-4,11-12,17,23H,5-10,13-14H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyRLPZLLNVEOUGFJ-UHFFFAOYSA-N
XLogP2.82
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide with MolForge

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Related Compounds

US20240132480, Example 101
CID 171902335
US20240132480, Example 112
CID 171395450
US20240132480, Example 113
CID 171395468
US20240132480, Example 54
CID 171395504
US20240132480, Example 65
CID 171395573
2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]-N-(2-oxo-1-tetrahydropyran-4-yl-4-pyridyl)acetamide
CID 171395578

Frequently Asked Questions

What is the IUPAC name of N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide?
The IUPAC name of N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide (CID 164573723) is N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide is CN(CC(=O)NC1=CC=C2N(C3CCOCC3)CCOC2(C)C1)S(=O)(=O)c1cc(C(F)F)cc2c(F)[nH]nc12.
What is the InChIKey of N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide?
The InChIKey is RLPZLLNVEOUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O5S/c1-25-13-16(3-4-20(25)33(7-10-38-25)17-5-8-37-9-6-17)29-21(34)14-32(2)39(35,36)19-12-15(23(26)27)11-18-22(19)30-31-24(18)28/h3-4,11-12,17,23H,5-10,13-14H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide?
N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide has a molecular weight of 569.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-methyl-4-(oxan-4-yl)-3,8-dihydro-2H-1,4-benzoxazin-7-yl]-2-[[5-(difluoromethyl)-3-fluoro-2H-indazol-7-yl]sulfonyl-methylamino]acetamide is sourced from PubChem (CID 164573723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).