1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one

C28H40F2N2O3 — CID 146899343

IUPAC1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)C1CC3CC(OC)CCC3C12
InChIInChI=1S/C28H40F2N2O3/c1-3-26(34)31-10-8-28(9-11-31)17-32(15-19-12-20(29)4-7-24(19)30)25(16-33)23-14-18-13-21(35-2)5-6-22(18)27(23)28/h4,7,12,18,21-23,25,27,33H,3,5-6,8-11,13-17H2,1-2H3/t18?,21?,22?,23?,25-,27?/m1/s1
InChIKeyBQONXBJJUZOFAE-UFCLQVSNSA-N
MW490.64 g/mol
LogP4.23
Rot. Bonds5

About 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one

1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one (PubChem CID 146899343) has the molecular formula C28H40F2N2O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one
PubChem CID146899343
Molecular FormulaC28H40F2N2O3
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)C1CC3CC(OC)CCC3C12
InChIInChI=1S/C28H40F2N2O3/c1-3-26(34)31-10-8-28(9-11-31)17-32(15-19-12-20(29)4-7-24(19)30)25(16-33)23-14-18-13-21(35-2)5-6-22(18)27(23)28/h4,7,12,18,21-23,25,27,33H,3,5-6,8-11,13-17H2,1-2H3/t18?,21?,22?,23?,25-,27?/m1/s1
InChIKeyBQONXBJJUZOFAE-UFCLQVSNSA-N
XLogP4.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one?
The IUPAC name of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one (CID 146899343) is 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one.
What is the SMILES notation for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one?
The canonical SMILES for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one is CCC(=O)N1CCC2(CC1)CN(Cc1cc(F)ccc1F)[C@H](CO)C1CC3CC(OC)CCC3C12.
What is the InChIKey of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one?
The InChIKey is BQONXBJJUZOFAE-UFCLQVSNSA-N. The full InChI is InChI=1S/C28H40F2N2O3/c1-3-26(34)31-10-8-28(9-11-31)17-32(15-19-12-20(29)4-7-24(19)30)25(16-33)23-14-18-13-21(35-2)5-6-22(18)27(23)28/h4,7,12,18,21-23,25,27,33H,3,5-6,8-11,13-17H2,1-2H3/t18?,21?,22?,23?,25-,27?/m1/s1.
What are the key properties of 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one?
1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one has a molecular weight of 490.64 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[(2,5-difluorophenyl)methyl]-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'-yl]propan-1-one is sourced from PubChem (CID 146899343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).