[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone

C19H19FN2O — CID 67224118

IUPAC[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@@H]3c4ccccc4C[C@@H]32)cc1F
InChIInChI=1S/C19H19FN2O/c20-16-10-13(7-8-17(16)21)19(23)22-9-3-6-15-14-5-2-1-4-12(14)11-18(15)22/h1-2,4-5,7-8,10,15,18H,3,6,9,11,21H2/t15-,18+/m1/s1
InChIKeyMBBSEXKYQZBCGM-QAPCUYQASA-N
MW310.37 g/mol
LogP3.35
Rot. Bonds1

About [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone

[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone (PubChem CID 67224118) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
PubChem CID67224118
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@@H]3c4ccccc4C[C@@H]32)cc1F
InChIInChI=1S/C19H19FN2O/c20-16-10-13(7-8-17(16)21)19(23)22-9-3-6-15-14-5-2-1-4-12(14)11-18(15)22/h1-2,4-5,7-8,10,15,18H,3,6,9,11,21H2/t15-,18+/m1/s1
InChIKeyMBBSEXKYQZBCGM-QAPCUYQASA-N
XLogP3.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 67223770
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-chloro-3-hydroxyphenyl)methanone
CID 67969132
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-3H-benzimidazol-5-yl)methanone
CID 67969150
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
[(4aS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-amino-3-chlorophenyl)methanone
CID 58294602
[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1H-indol-5-yl)methanone
CID 67224579
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 67223557
2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl-(4-aminophenyl)methanone
CID 67224597
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(4-aminophenyl)methanone
CID 67224595
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-imidazo[1,2-a]pyridin-7-ylmethanone
CID 67223182
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(1,2-dihydroquinoxalin-6-yl)methanone
CID 141297422
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683

Frequently Asked Questions

What is the IUPAC name of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone?
The IUPAC name of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone (CID 67224118) is [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone.
What is the SMILES notation for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone?
The canonical SMILES for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone is Nc1ccc(C(=O)N2CCC[C@@H]3c4ccccc4C[C@@H]32)cc1F.
What is the InChIKey of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone?
The InChIKey is MBBSEXKYQZBCGM-QAPCUYQASA-N. The full InChI is InChI=1S/C19H19FN2O/c20-16-10-13(7-8-17(16)21)19(23)22-9-3-6-15-14-5-2-1-4-12(14)11-18(15)22/h1-2,4-5,7-8,10,15,18H,3,6,9,11,21H2/t15-,18+/m1/s1.
What are the key properties of [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone?
[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone has a molecular weight of 310.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(4-amino-3-fluorophenyl)methanone is sourced from PubChem (CID 67224118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).