[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone

C25H21FN2O3 — CID 54653752

IUPAC[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O3/c26-18-12-10-17(11-13-18)24(30)27-14-21-23(19-8-4-5-9-20(19)27)22(15-29)28(21)25(31)16-6-2-1-3-7-16/h1-13,21-23,29H,14-15H2/t21-,22+,23+/m0/s1
InChIKeyYXCAYQQTSCIFOX-YTFSRNRJSA-N
MW416.45 g/mol
LogP3.46
Rot. Bonds3

About [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone

[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone (PubChem CID 54653752) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
PubChem CID54653752
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
SMILESO=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1
InChIInChI=1S/C25H21FN2O3/c26-18-12-10-17(11-13-18)24(30)27-14-21-23(19-8-4-5-9-20(19)27)22(15-29)28(21)25(31)16-6-2-1-3-7-16/h1-13,21-23,29H,14-15H2/t21-,22+,23+/m0/s1
InChIKeyYXCAYQQTSCIFOX-YTFSRNRJSA-N
XLogP3.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562
[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone
CID 54652969
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653280
(1S,2aS,8bS)-2-(2-fluorobenzoyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653336
[(1R,2aR,8bR)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-3-ylmethanone
CID 54653315
[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone
CID 171123156

Frequently Asked Questions

What is the IUPAC name of [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The IUPAC name of [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone (CID 54653752) is [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone is O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1.
What is the InChIKey of [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
The InChIKey is YXCAYQQTSCIFOX-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-18-12-10-17(11-13-18)24(30)27-14-21-23(19-8-4-5-9-20(19)27)22(15-29)28(21)25(31)16-6-2-1-3-7-16/h1-13,21-23,29H,14-15H2/t21-,22+,23+/m0/s1.
What are the key properties of [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone?
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone has a molecular weight of 416.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 54653752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).