1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone

C26H23FN2O3 — CID 54653631

IUPAC1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1
InChIInChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)28-15-22-25(20-11-4-5-12-21(20)28)23(16-30)29(22)24(31)13-17-7-2-1-3-8-17/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23+,25+/m1/s1
InChIKeyKFNIYFGVMZMGLA-CUYJMHBOSA-N
MW430.48 g/mol
LogP3.38
Rot. Bonds4

About 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone

1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone (PubChem CID 54653631) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
PubChem CID54653631
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
SMILESO=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1
InChIInChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)28-15-22-25(20-11-4-5-12-21(20)28)23(16-30)29(22)24(31)13-17-7-2-1-3-8-17/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23+,25+/m1/s1
InChIKeyKFNIYFGVMZMGLA-CUYJMHBOSA-N
XLogP3.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone 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
[(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
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
(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,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54653874
1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
CID 54653287
1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
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
[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653322
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone?
The IUPAC name of 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone (CID 54653631) is 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone is O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone?
The InChIKey is KFNIYFGVMZMGLA-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)28-15-22-25(20-11-4-5-12-21(20)28)23(16-30)29(22)24(31)13-17-7-2-1-3-8-17/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23+,25+/m1/s1.
What are the key properties of 1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone?
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone has a molecular weight of 430.48 g/mol, XLogP of 3.38, 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)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone is sourced from PubChem (CID 54653631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).