(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide

C24H21FN4O3 — CID 54653874

IUPAC(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
SMILESO=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H21FN4O3/c25-16-6-3-7-17(11-16)27-24(32)29-20-13-28(23(31)15-5-4-10-26-12-15)19-9-2-1-8-18(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1
InChIKeyIAPUXUNBKXCJPI-FSSWDIPSSA-N
MW432.46 g/mol
LogP3.24
Rot. Bonds3

About (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide

(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide (PubChem CID 54653874) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
PubChem CID54653874
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
SMILESO=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H21FN4O3/c25-16-6-3-7-17(11-16)27-24(32)29-20-13-28(23(31)15-5-4-10-26-12-15)19-9-2-1-8-18(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1
InChIKeyIAPUXUNBKXCJPI-FSSWDIPSSA-N
XLogP3.24
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide with MolForge

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Related Compounds

(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652741
(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)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
[(1R,2aR,8bR)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-3-ylmethanone
CID 54653315
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54653808
[(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)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54652697
(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-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2,4-dicarboxamide
CID 54652768

Frequently Asked Questions

What is the IUPAC name of (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The IUPAC name of (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide (CID 54653874) is (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide.
What is the SMILES notation for (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The canonical SMILES for (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide is O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1.
What is the InChIKey of (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The InChIKey is IAPUXUNBKXCJPI-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H21FN4O3/c25-16-6-3-7-17(11-16)27-24(32)29-20-13-28(23(31)15-5-4-10-26-12-15)19-9-2-1-8-18(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1.
What are the key properties of (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide is sourced from PubChem (CID 54653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).