1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C19H16ClN5O3 — CID 66722768

IUPAC1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClN5O3/c20-12-2-4-16-13(10-12)17(26)21-19(28-16)5-7-25(8-6-19)18(27)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10H,5-8H2,(H,21,26)(H,22,23,24)
InChIKeyIJJCTIRIZIFKOE-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.37
Rot. Bonds1

About 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 66722768) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID66722768
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H16ClN5O3/c20-12-2-4-16-13(10-12)17(26)21-19(28-16)5-7-25(8-6-19)18(27)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10H,5-8H2,(H,21,26)(H,22,23,24)
InChIKeyIJJCTIRIZIFKOE-UHFFFAOYSA-N
XLogP2.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
CID 72714469
[4-(4-chlorophenoxy)piperidin-1-yl]-(6-fluoro-2H-benzotriazol-5-yl)methanone
CID 166281581
1'-[2-(benzotriazol-2-yl)propanoyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126469522
1'-[2-(benzotriazol-1-yl)acetyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126469590
6-(2H-benzotriazole-5-carbonyl)-N-[(5-chloro-2-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 46940810
2H-benzotriazol-4-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53234701
1'-(2H-benzotriazole-5-carbonyl)-6-propan-2-yloxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144446
6-chloro-1'-(7-chloro-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144475
1'-(2H-benzotriazole-5-carbonyl)-6-bromospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144513
6-chloro-1'-(2,3-dihydro-1H-benzotriazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144617
6-chloro-1'-(7-methyl-1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144623
(5-chloro-2-methoxyphenyl)methyl 4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazine-1-carboxylate
CID 66601121

Frequently Asked Questions

What is the IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 66722768) is 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is IJJCTIRIZIFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-12-2-4-16-13(10-12)17(26)21-19(28-16)5-7-25(8-6-19)18(27)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10H,5-8H2,(H,21,26)(H,22,23,24).
What are the key properties of 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 397.82 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2H-benzotriazole-5-carbonyl)-6-chlorospiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 66722768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).