1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone

C33H51FN2O4Si — CID 162294898

IUPAC1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone
SMILESCOC1CCC2C(C1)CC1C2[C@]2(CCN(C(=O)Cc3ccccc3F)C2)CN(C(C)=O)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H51FN2O4Si/c1-22(37)36-21-33(14-15-35(20-33)30(38)18-23-10-8-9-11-28(23)34)31-26-13-12-25(39-5)16-24(26)17-27(31)29(36)19-40-41(6,7)32(2,3)4/h8-11,24-27,29,31H,12-21H2,1-7H3/t24?,25?,26?,27?,29-,31?,33-/m0/s1
InChIKeyIRWMBQXRTCZMPA-QCAUPPJGSA-N
MW586.87 g/mol
LogP5.91
Rot. Bonds6

About 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone

1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 162294898) has the molecular formula C33H51FN2O4Si and a molecular weight of 586.87 g/mol. Its IUPAC name is 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone
PubChem CID162294898
Molecular FormulaC33H51FN2O4Si
Molecular Weight586.87 g/mol
Exact Mass586.36
IUPAC Name1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone
SMILESCOC1CCC2C(C1)CC1C2[C@]2(CCN(C(=O)Cc3ccccc3F)C2)CN(C(C)=O)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H51FN2O4Si/c1-22(37)36-21-33(14-15-35(20-33)30(38)18-23-10-8-9-11-28(23)34)31-26-13-12-25(39-5)16-24(26)17-27(31)29(36)19-40-41(6,7)32(2,3)4/h8-11,24-27,29,31H,12-21H2,1-7H3/t24?,25?,26?,27?,29-,31?,33-/m0/s1
InChIKeyIRWMBQXRTCZMPA-QCAUPPJGSA-N
XLogP5.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone (CID 162294898) is 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone is COC1CCC2C(C1)CC1C2[C@]2(CCN(C(=O)Cc3ccccc3F)C2)CN(C(C)=O)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is IRWMBQXRTCZMPA-QCAUPPJGSA-N. The full InChI is InChI=1S/C33H51FN2O4Si/c1-22(37)36-21-33(14-15-35(20-33)30(38)18-23-10-8-9-11-28(23)34)31-26-13-12-25(39-5)16-24(26)17-27(31)29(36)19-40-41(6,7)32(2,3)4/h8-11,24-27,29,31H,12-21H2,1-7H3/t24?,25?,26?,27?,29-,31?,33-/m0/s1.
What are the key properties of 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone?
1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 586.87 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-2-acetyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,3'-pyrrolidine]-1'-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 162294898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).