1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone

C24H27FN2O2 — CID 92549341

IUPAC1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1F
InChIInChI=1S/C24H27FN2O2/c1-17(28)26-15-8-7-13-22-23(26)19(18-9-3-2-4-10-18)14-16-27(22)24(29)20-11-5-6-12-21(20)25/h2-6,9-12,19,22-23H,7-8,13-16H2,1H3/t19-,22-,23-/m1/s1
InChIKeyCSQRTWPCDODSAN-UEVCKROQSA-N
MW394.49 g/mol
LogP4.22
Rot. Bonds2

About 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone

1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (PubChem CID 92549341) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
PubChem CID92549341
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1F
InChIInChI=1S/C24H27FN2O2/c1-17(28)26-15-8-7-13-22-23(26)19(18-9-3-2-4-10-18)14-16-27(22)24(29)20-11-5-6-12-21(20)25/h2-6,9-12,19,22-23H,7-8,13-16H2,1H3/t19-,22-,23-/m1/s1
InChIKeyCSQRTWPCDODSAN-UEVCKROQSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone with MolForge

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Related Compounds

1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631
(2-fluorophenyl)-[2-(2-hydroxycyclopentyl)piperidin-1-yl]methanone
CID 79537046
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92549451
1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110138000
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
CID 92608744
N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
CID 110245846

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The IUPAC name of 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (CID 92549341) is 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The canonical SMILES for 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)c1ccccc1F.
What is the InChIKey of 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The InChIKey is CSQRTWPCDODSAN-UEVCKROQSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-17(28)26-15-8-7-13-22-23(26)19(18-9-3-2-4-10-18)14-16-27(22)24(29)20-11-5-6-12-21(20)25/h2-6,9-12,19,22-23H,7-8,13-16H2,1H3/t19-,22-,23-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone has a molecular weight of 394.49 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is sourced from PubChem (CID 92549341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).