[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone

C26H25FN2O3 — CID 54653322

IUPAC[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2F)c1
InChIInChI=1S/C26H25FN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m1/s1
InChIKeyHOUNTBOUHWREHQ-DSITVLBTSA-N
MW432.50 g/mol
LogP3.82
Rot. Bonds5

About [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone

[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone (PubChem CID 54653322) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
PubChem CID54653322
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2F)c1
InChIInChI=1S/C26H25FN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m1/s1
InChIKeyHOUNTBOUHWREHQ-DSITVLBTSA-N
XLogP3.82
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653130
[(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,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54652697
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54653365
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-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54653004
(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652567
(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652566
[(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)-2-[(2-chlorophenyl)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653627
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54653808

Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(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) is [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2F)c1.
What is the InChIKey of [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone?
The InChIKey is HOUNTBOUHWREHQ-DSITVLBTSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone?
[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone has a molecular weight of 432.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 54653322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).