(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

C27H38FN3O4 — CID 146899686

IUPAC(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CO
InChIInChI=1S/C27H38FN3O4/c1-17(33)31-16-27(9-11-30(12-10-27)26(34)29-23-6-4-3-5-22(23)28)25-20-8-7-19(35-2)13-18(20)14-21(25)24(31)15-32/h3-6,18-21,24-25,32H,7-16H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeySSBRFPGTBBPTBD-ONYQPHQESA-N
MW487.62 g/mol
LogP3.73
Rot. Bonds3

About (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (PubChem CID 146899686) has the molecular formula C27H38FN3O4 and a molecular weight of 487.62 g/mol. Its IUPAC name is (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
PubChem CID146899686
Molecular FormulaC27H38FN3O4
Molecular Weight487.62 g/mol
Exact Mass487.28
IUPAC Name(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
SMILESCOC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CO
InChIInChI=1S/C27H38FN3O4/c1-17(33)31-16-27(9-11-30(12-10-27)26(34)29-23-6-4-3-5-22(23)28)25-20-8-7-19(35-2)13-18(20)14-21(25)24(31)15-32/h3-6,18-21,24-25,32H,7-16H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,24-,25?/m0/s1
InChIKeySSBRFPGTBBPTBD-ONYQPHQESA-N
XLogP3.73
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (CID 146899686) is (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(C)=O)[C@H]1CO.
What is the InChIKey of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is SSBRFPGTBBPTBD-ONYQPHQESA-N. The full InChI is InChI=1S/C27H38FN3O4/c1-17(33)31-16-27(9-11-30(12-10-27)26(34)29-23-6-4-3-5-22(23)28)25-20-8-7-19(35-2)13-18(20)14-21(25)24(31)15-32/h3-6,18-21,24-25,32H,7-16H2,1-2H3,(H,29,34)/t18?,19?,20?,21?,24-,25?/m0/s1.
What are the key properties of (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 146899686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).