4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one

C20H17N5O4S — CID 90104257

IUPAC4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3nc4ccc(S(C)(=O)=O)cc4c4cn[nH]c34)cc21
InChIInChI=1S/C20H17N5O4S/c1-25-16-7-11(3-6-17(16)29-10-18(25)26)22-20-19-14(9-21-24-19)13-8-12(30(2,27)28)4-5-15(13)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySJVXXPIGWCSUHM-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.61
Rot. Bonds3

About 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one

4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one (PubChem CID 90104257) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one
PubChem CID90104257
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(Nc3nc4ccc(S(C)(=O)=O)cc4c4cn[nH]c34)cc21
InChIInChI=1S/C20H17N5O4S/c1-25-16-7-11(3-6-17(16)29-10-18(25)26)22-20-19-14(9-21-24-19)13-8-12(30(2,27)28)4-5-15(13)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeySJVXXPIGWCSUHM-UHFFFAOYSA-N
XLogP2.61
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one (CID 90104257) is 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(Nc3nc4ccc(S(C)(=O)=O)cc4c4cn[nH]c34)cc21.
What is the InChIKey of 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one?
The InChIKey is SJVXXPIGWCSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-25-16-7-11(3-6-17(16)29-10-18(25)26)22-20-19-14(9-21-24-19)13-8-12(30(2,27)28)4-5-15(13)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one?
4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one has a molecular weight of 423.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(8-methylsulfonyl-3H-pyrazolo[5,4-c]quinolin-4-yl)amino]-1,4-benzoxazin-3-one is sourced from PubChem (CID 90104257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).