(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

C22H21FN4O3 — CID 54652921

IUPAC(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
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cocn1
InChIInChI=1S/C22H21FN4O3/c23-14-5-7-15(8-6-14)25-22(29)27-10-19-21(17-3-1-2-4-18(17)27)20(11-28)26(19)9-16-12-30-13-24-16/h1-8,12-13,19-21,28H,9-11H2,(H,25,29)/t19-,20+,21+/m1/s1
InChIKeyIWFSMYAWHDZOAT-HKBOAZHASA-N
MW408.43 g/mol
LogP3.19
Rot. Bonds4

About (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

(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 (PubChem CID 54652921) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54652921
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(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
SMILESO=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cocn1
InChIInChI=1S/C22H21FN4O3/c23-14-5-7-15(8-6-14)25-22(29)27-10-19-21(17-3-1-2-4-18(17)27)20(11-28)26(19)9-16-12-30-13-24-16/h1-8,12-13,19-21,28H,9-11H2,(H,25,29)/t19-,20+,21+/m1/s1
InChIKeyIWFSMYAWHDZOAT-HKBOAZHASA-N
XLogP3.19
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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,2aS,8bS)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652801
(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)-1-(hydroxymethyl)-N-phenyl-2-(2-pyridin-2-ylacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653416
(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
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653547
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653420

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cocn1.
What is the InChIKey of (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?
The InChIKey is IWFSMYAWHDZOAT-HKBOAZHASA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-14-5-7-15(8-6-14)25-22(29)27-10-19-21(17-3-1-2-4-18(17)27)20(11-28)26(19)9-16-12-30-13-24-16/h1-8,12-13,19-21,28H,9-11H2,(H,25,29)/t19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54652921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).