(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C26H26FN3O3 — CID 54652567

IUPAC(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCOc1ccc(CN2[C@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@@H]32)cc1
InChIInChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24+,25+/m0/s1
InChIKeyFQKXBUVFPMCKHZ-ISJGIBHGSA-N
MW447.51 g/mol
LogP4.22
Rot. Bonds5

About (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54652567) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54652567
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCOc1ccc(CN2[C@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@@H]32)cc1
InChIInChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24+,25+/m0/s1
InChIKeyFQKXBUVFPMCKHZ-ISJGIBHGSA-N
XLogP4.22
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide with MolForge

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Related Compounds

(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
(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)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652801
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
1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone
CID 54653537
(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-(1,3-oxazol-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652921
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
(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,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653547
(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653006
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
(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653522

Frequently Asked Questions

What is the IUPAC name of (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (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) is (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is COc1ccc(CN2[C@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@@H]32)cc1.
What is the InChIKey of (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is FQKXBUVFPMCKHZ-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24+,25+/m0/s1.
What are the key properties of (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).