1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride

C22H30ClN3O3 — CID 163333575

IUPAC1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
SMILESCN1C(=O)C2(CCN(C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)CC2)c2ccccc21.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-24-18-5-3-2-4-16(18)22(21(24)27)8-11-25(12-9-22)20(26)15-6-7-19-17(14-15)23-10-13-28-19;/h2-5,15,17,19,23H,6-14H2,1H3;1H/t15-,17+,19+;/m0./s1
InChIKeyKCLAOXDNVZEFFY-JJVPLXBWSA-N
MW419.95 g/mol
LogP2.10
Rot. Bonds1

About 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride

1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride (PubChem CID 163333575) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride.

Molecular Properties

Compound Name1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
PubChem CID163333575
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
SMILESCN1C(=O)C2(CCN(C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)CC2)c2ccccc21.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-24-18-5-3-2-4-16(18)22(21(24)27)8-11-25(12-9-22)20(26)15-6-7-19-17(14-15)23-10-13-28-19;/h2-5,15,17,19,23H,6-14H2,1H3;1H/t15-,17+,19+;/m0./s1
InChIKeyKCLAOXDNVZEFFY-JJVPLXBWSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride with MolForge

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Related Compounds

1-methyl-1'-(oxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 91914380
1-methyl-1'-[(2S)-morpholine-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one
CID 95721558
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 171316896
1-methyl-1'-(2-morpholin-2-ylacetyl)spiro[indole-3,4'-piperidine]-2-one;hydrochloride
CID 154893621
1'-(cyclopentanecarbonyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177159
1-methyl-1'-(pyrrolidine-1-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 97452604
1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxamide
CID 57097431
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
CID 59909654
CID 59909654
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 155493695
1'-(3-methoxypropanoyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 91914352
(3S)-N-ethyl-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxamide
CID 95104040

Frequently Asked Questions

What is the IUPAC name of 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride?
The IUPAC name of 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride (CID 163333575) is 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride.
What is the SMILES notation for 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride?
The canonical SMILES for 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride is CN1C(=O)C2(CCN(C(=O)[C@H]3CC[C@H]4OCCN[C@@H]4C3)CC2)c2ccccc21.Cl.
What is the InChIKey of 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride?
The InChIKey is KCLAOXDNVZEFFY-JJVPLXBWSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-24-18-5-3-2-4-16(18)22(21(24)27)8-11-25(12-9-22)20(26)15-6-7-19-17(14-15)23-10-13-28-19;/h2-5,15,17,19,23H,6-14H2,1H3;1H/t15-,17+,19+;/m0./s1.
What are the key properties of 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride?
1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride is sourced from PubChem (CID 163333575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).