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

C20H16Cl2N4O3 — CID 59144475

IUPAC6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2N4O3/c21-13-1-2-16-14(9-13)18(27)24-20(29-16)3-5-26(6-4-20)19(28)11-7-12-10-23-25-17(12)15(22)8-11/h1-2,7-10H,3-6H2,(H,23,25)(H,24,27)
InChIKeyMMUZMAMCGPLPOF-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.62
Rot. Bonds1

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

6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144475) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144475
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC Name6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2N4O3/c21-13-1-2-16-14(9-13)18(27)24-20(29-16)3-5-26(6-4-20)19(28)11-7-12-10-23-25-17(12)15(22)8-11/h1-2,7-10H,3-6H2,(H,23,25)(H,24,27)
InChIKeyMMUZMAMCGPLPOF-UHFFFAOYSA-N
XLogP3.62
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.62
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-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144475) is 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is MMUZMAMCGPLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c21-13-1-2-16-14(9-13)18(27)24-20(29-16)3-5-26(6-4-20)19(28)11-7-12-10-23-25-17(12)15(22)8-11/h1-2,7-10H,3-6H2,(H,23,25)(H,24,27).
What are the key properties of 6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 431.28 g/mol, XLogP of 3.62, 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-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).