1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one

C21H22F2N2O2 — CID 54653420

IUPAC1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cc(F)ccc1F
InChIInChI=1S/C21H22F2N2O2/c1-2-20(27)25-11-18-21(15-5-3-4-6-17(15)25)19(12-26)24(18)10-13-9-14(22)7-8-16(13)23/h3-9,18-19,21,26H,2,10-12H2,1H3/t18-,19+,21+/m1/s1
InChIKeyXJUPBKIKSLNNQI-DYXWJJEUSA-N
MW372.42 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one

1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one (PubChem CID 54653420) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
PubChem CID54653420
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cc(F)ccc1F
InChIInChI=1S/C21H22F2N2O2/c1-2-20(27)25-11-18-21(15-5-3-4-6-17(15)25)19(12-26)24(18)10-13-9-14(22)7-8-16(13)23/h3-9,18-19,21,26H,2,10-12H2,1H3/t18-,19+,21+/m1/s1
InChIKeyXJUPBKIKSLNNQI-DYXWJJEUSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one?
The IUPAC name of 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one (CID 54653420) is 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one?
The canonical SMILES for 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one is CCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one?
The InChIKey is XJUPBKIKSLNNQI-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-2-20(27)25-11-18-21(15-5-3-4-6-17(15)25)19(12-26)24(18)10-13-9-14(22)7-8-16(13)23/h3-9,18-19,21,26H,2,10-12H2,1H3/t18-,19+,21+/m1/s1.
What are the key properties of 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one?
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one has a molecular weight of 372.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one is sourced from PubChem (CID 54653420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).