[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H28N4O8S — CID 147892875

IUPAC[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCn1cc(S(=O)(=O)N2C[C@H](CN3C(=O)COC3=O)Oc3ccc(CC(=O)OC4C[C@@H]5CC[C@H]4C5)cc32)cn1
InChIInChI=1S/C25H28N4O8S/c1-27-13-19(10-26-27)38(33,34)29-12-18(11-28-23(30)14-35-25(28)32)36-21-5-3-16(7-20(21)29)9-24(31)37-22-8-15-2-4-17(22)6-15/h3,5,7,10,13,15,17-18,22H,2,4,6,8-9,11-12,14H2,1H3/t15-,17+,18+,22?/m1/s1
InChIKeyICSPTOPPEOIDEB-YNTUMEFWSA-N
MW544.59 g/mol
LogP1.63
Rot. Bonds7

About [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 147892875) has the molecular formula C25H28N4O8S and a molecular weight of 544.59 g/mol. Its IUPAC name is [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Name[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID147892875
Molecular FormulaC25H28N4O8S
Molecular Weight544.59 g/mol
Exact Mass544.16
IUPAC Name[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCn1cc(S(=O)(=O)N2C[C@H](CN3C(=O)COC3=O)Oc3ccc(CC(=O)OC4C[C@@H]5CC[C@H]4C5)cc32)cn1
InChIInChI=1S/C25H28N4O8S/c1-27-13-19(10-26-27)38(33,34)29-12-18(11-28-23(30)14-35-25(28)32)36-21-5-3-16(7-20(21)29)9-24(31)37-22-8-15-2-4-17(22)6-15/h3,5,7,10,13,15,17-18,22H,2,4,6,8-9,11-12,14H2,1H3/t15-,17+,18+,22?/m1/s1
InChIKeyICSPTOPPEOIDEB-YNTUMEFWSA-N
XLogP1.63
TPSA137.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 147892875) is [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is Cn1cc(S(=O)(=O)N2C[C@H](CN3C(=O)COC3=O)Oc3ccc(CC(=O)OC4C[C@@H]5CC[C@H]4C5)cc32)cn1.
What is the InChIKey of [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is ICSPTOPPEOIDEB-YNTUMEFWSA-N. The full InChI is InChI=1S/C25H28N4O8S/c1-27-13-19(10-26-27)38(33,34)29-12-18(11-28-23(30)14-35-25(28)32)36-21-5-3-16(7-20(21)29)9-24(31)37-22-8-15-2-4-17(22)6-15/h3,5,7,10,13,15,17-18,22H,2,4,6,8-9,11-12,14H2,1H3/t15-,17+,18+,22?/m1/s1.
What are the key properties of [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
[(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 544.59 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-2-bicyclo[2.2.1]heptanyl] 2-[(2S)-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 147892875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).