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

C22H22FN3O3 — CID 54653945

IUPAC(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1
InChIInChI=1S/C22H22FN3O3/c23-15-6-2-3-7-16(15)24-22(29)25-11-18-20(14-5-1-4-8-17(14)25)19(12-27)26(18)21(28)13-9-10-13/h1-8,13,18-20,27H,9-12H2,(H,24,29)/t18-,19+,20+/m0/s1
InChIKeyIGXMDRPGAHRYCD-XUVXKRRUSA-N
MW395.43 g/mol
LogP2.94
Rot. Bonds3

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

(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653945) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653945
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESO=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1
InChIInChI=1S/C22H22FN3O3/c23-15-6-2-3-7-16(15)24-22(29)25-11-18-20(14-5-1-4-8-17(14)25)19(12-27)26(18)21(28)13-9-10-13/h1-8,13,18-20,27H,9-12H2,(H,24,29)/t18-,19+,20+/m0/s1
InChIKeyIGXMDRPGAHRYCD-XUVXKRRUSA-N
XLogP2.94
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652827
(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,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653648
(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653280
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(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)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568

Frequently Asked Questions

What is the IUPAC name of (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54653945) is (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1.
What is the InChIKey of (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is IGXMDRPGAHRYCD-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-15-6-2-3-7-16(15)24-22(29)25-11-18-20(14-5-1-4-8-17(14)25)19(12-27)26(18)21(28)13-9-10-13/h1-8,13,18-20,27H,9-12H2,(H,24,29)/t18-,19+,20+/m0/s1.
What are the key properties of (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).