6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C21H19ClN4O3 — CID 59144623

IUPAC6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Cl)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C21H19ClN4O3/c1-12-8-13(9-14-11-23-25-18(12)14)20(28)26-6-4-21(5-7-26)24-19(27)16-10-15(22)2-3-17(16)29-21/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27)
InChIKeyYHMSVBGGEVFJII-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.28
Rot. Bonds1

About 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144623) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144623
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Cl)ccc2O3)cc2cn[nH]c12
InChIInChI=1S/C21H19ClN4O3/c1-12-8-13(9-14-11-23-25-18(12)14)20(28)26-6-4-21(5-7-26)24-19(27)16-10-15(22)2-3-17(16)29-21/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27)
InChIKeyYHMSVBGGEVFJII-UHFFFAOYSA-N
XLogP3.28
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144623) is 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is Cc1cc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Cl)ccc2O3)cc2cn[nH]c12.
What is the InChIKey of 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is YHMSVBGGEVFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-12-8-13(9-14-11-23-25-18(12)14)20(28)26-6-4-21(5-7-26)24-19(27)16-10-15(22)2-3-17(16)29-21/h2-3,8-11H,4-7H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 410.86 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).