7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C23H31N5O3S — CID 91368011

IUPAC7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC=C1NN(S(=O)(=O)c2ccc3c(c2)OCCN3C)C2CC(N3CCN(C)CC3)=CC=C12
InChIInChI=1S/C23H31N5O3S/c1-4-20-19-7-5-17(27-11-9-25(2)10-12-27)15-22(19)28(24-20)32(29,30)18-6-8-21-23(16-18)31-14-13-26(21)3/h4-8,16,22,24H,9-15H2,1-3H3
InChIKeyCNNMIJMMKHJJTD-UHFFFAOYSA-N
MW457.60 g/mol
LogP1.76
Rot. Bonds3

About 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 91368011) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID91368011
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCC=C1NN(S(=O)(=O)c2ccc3c(c2)OCCN3C)C2CC(N3CCN(C)CC3)=CC=C12
InChIInChI=1S/C23H31N5O3S/c1-4-20-19-7-5-17(27-11-9-25(2)10-12-27)15-22(19)28(24-20)32(29,30)18-6-8-21-23(16-18)31-14-13-26(21)3/h4-8,16,22,24H,9-15H2,1-3H3
InChIKeyCNNMIJMMKHJJTD-UHFFFAOYSA-N
XLogP1.76
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 91368011) is 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is CC=C1NN(S(=O)(=O)c2ccc3c(c2)OCCN3C)C2CC(N3CCN(C)CC3)=CC=C12.
What is the InChIKey of 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CNNMIJMMKHJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-4-20-19-7-5-17(27-11-9-25(2)10-12-27)15-22(19)28(24-20)32(29,30)18-6-8-21-23(16-18)31-14-13-26(21)3/h4-8,16,22,24H,9-15H2,1-3H3.
What are the key properties of 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 457.60 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-ethylidene-6-(4-methylpiperazin-1-yl)-7,7a-dihydro-2H-indazol-1-yl]sulfonyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 91368011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).