1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid

C22H20N4O5 — CID 59144576

IUPAC1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C22H20N4O5/c1-12-8-14(9-15-11-23-25-18(12)15)20(28)26-6-4-22(5-7-26)24-19(27)16-10-13(21(29)30)2-3-17(16)31-22/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27)(H,29,30)
InChIKeyGRHJXIDUOSPUDG-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.32
Rot. Bonds2

About 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid

1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid (PubChem CID 59144576) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid.

Molecular Properties

Compound Name1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
PubChem CID59144576
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
SMILESCc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C22H20N4O5/c1-12-8-14(9-15-11-23-25-18(12)15)20(28)26-6-4-22(5-7-26)24-19(27)16-10-13(21(29)30)2-3-17(16)31-22/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27)(H,29,30)
InChIKeyGRHJXIDUOSPUDG-UHFFFAOYSA-N
XLogP2.32
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid?
The IUPAC name of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid (CID 59144576) is 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid.
What is the SMILES notation for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid?
The canonical SMILES for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid is Cc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(C(=O)O)ccc2O3)cc2cn[nH]c12.
What is the InChIKey of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid?
The InChIKey is GRHJXIDUOSPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12-8-14(9-15-11-23-25-18(12)15)20(28)26-6-4-22(5-7-26)24-19(27)16-10-13(21(29)30)2-3-17(16)31-22/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27)(H,29,30).
What are the key properties of 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid?
1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid is sourced from PubChem (CID 59144576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).