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

C22H21ClN4O3 — CID 59144600

IUPAC1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)NC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)O2
InChIInChI=1S/C22H21ClN4O3/c1-12-7-16-18(8-13(12)2)30-22(25-20(16)28)3-5-27(6-4-22)21(29)14-9-15-11-24-26-19(15)17(23)10-14/h7-11H,3-6H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyGXDKNEVNIZEETJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.59
Rot. Bonds1

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

1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144600) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144600
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)NC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)O2
InChIInChI=1S/C22H21ClN4O3/c1-12-7-16-18(8-13(12)2)30-22(25-20(16)28)3-5-27(6-4-22)21(29)14-9-15-11-24-26-19(15)17(23)10-14/h7-11H,3-6H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyGXDKNEVNIZEETJ-UHFFFAOYSA-N
XLogP3.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(7-methyl-1H-indazole-5-carbonyl)-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-carboxylic acid
CID 59144576
6-ethyl-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144580
6-ethyl-1'-(7-ethyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144669
1'-(7-methyl-1H-indazole-5-carbonyl)-6-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 69074460
2-tert-butyl-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
CID 170744528
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1H-pyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884754
6-chloro-1'-[3-(1H-pyrazol-5-yl)benzoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144570
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
1'-(4-amino-3-methanimidoyl-5-methylbenzoyl)-6-methylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 91373216
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608428
(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone
CID 89107725
2,2-dimethylpropyl (1S)-1-methyl-8-(7-methyl-1H-indazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 91936973

Frequently Asked Questions

What is the IUPAC name of 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144600) is 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)NC1(CCN(C(=O)c3cc(Cl)c4[nH]ncc4c3)CC1)O2.
What is the InChIKey of 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is GXDKNEVNIZEETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12-7-16-18(8-13(12)2)30-22(25-20(16)28)3-5-27(6-4-22)21(29)14-9-15-11-24-26-19(15)17(23)10-14/h7-11H,3-6H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 424.89 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7-chloro-1H-indazole-5-carbonyl)-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).