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

C23H23FN2O3 — CID 54653740

IUPAC[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F
InChIInChI=1S/C23H23FN2O3/c24-17-10-3-1-8-15(17)23(29)26-19-12-25(22(28)14-6-5-7-14)18-11-4-2-9-16(18)21(19)20(26)13-27/h1-4,8-11,14,19-21,27H,5-7,12-13H2/t19-,20-,21+/m0/s1
InChIKeyDYVLAKDHBIPRBF-PCCBWWKXSA-N
MW394.45 g/mol
LogP2.94
Rot. Bonds3

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

[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone (PubChem CID 54653740) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
PubChem CID54653740
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F
InChIInChI=1S/C23H23FN2O3/c24-17-10-3-1-8-15(17)23(29)26-19-12-25(22(28)14-6-5-7-14)18-11-4-2-9-16(18)21(19)20(26)13-27/h1-4,8-11,14,19-21,27H,5-7,12-13H2/t19-,20-,21+/m0/s1
InChIKeyDYVLAKDHBIPRBF-PCCBWWKXSA-N
XLogP2.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
1-[(1R,2aS,8bS)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone
CID 54652636
(1S,2aS,8bS)-2-(2-fluorobenzoyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653336
[(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
[(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,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54652721
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653945
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423

Frequently Asked Questions

What is the IUPAC name of [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone (CID 54653740) is [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F.
What is the InChIKey of [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
The InChIKey is DYVLAKDHBIPRBF-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-17-10-3-1-8-15(17)23(29)26-19-12-25(22(28)14-6-5-7-14)18-11-4-2-9-16(18)21(19)20(26)13-27/h1-4,8-11,14,19-21,27H,5-7,12-13H2/t19-,20-,21+/m0/s1.
What are the key properties of [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone?
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone has a molecular weight of 394.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 54653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).