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

C24H25FN2O4 — CID 171123156

IUPAC[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1
InChIInChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21-,22-/m1/s1
InChIKeyRAIYMEHSZRPCGC-YPAWHYETSA-N
MW424.47 g/mol
LogP2.57
Rot. Bonds3

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

[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone (PubChem CID 171123156) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone
PubChem CID171123156
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1
InChIInChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21-,22-/m1/s1
InChIKeyRAIYMEHSZRPCGC-YPAWHYETSA-N
XLogP2.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54653874
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652741
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
CID 54653287
[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588

Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(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) is [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone is O=C(c1cccc(F)c1)N1C[C@@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1.
What is the InChIKey of [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone?
The InChIKey is RAIYMEHSZRPCGC-YPAWHYETSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21-,22-/m1/s1.
What are the key properties of [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone?
[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone has a molecular weight of 424.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 171123156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).