(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one

C18H23FN2O3 — CID 110124832

IUPAC(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCOc1ccc(F)cc1C(=O)N1CCC[C@@H]2[C@H]1CCCC(=O)N2C
InChIInChI=1S/C18H23FN2O3/c1-20-14-6-4-10-21(15(14)5-3-7-17(20)22)18(23)13-11-12(19)8-9-16(13)24-2/h8-9,11,14-15H,3-7,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyXRKAICMXOIHIQW-HUUCEWRRSA-N
MW334.39 g/mol
LogP2.45
Rot. Bonds2

About (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one

(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (PubChem CID 110124832) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
PubChem CID110124832
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCOc1ccc(F)cc1C(=O)N1CCC[C@@H]2[C@H]1CCCC(=O)N2C
InChIInChI=1S/C18H23FN2O3/c1-20-14-6-4-10-21(15(14)5-3-7-17(20)22)18(23)13-11-12(19)8-9-16(13)24-2/h8-9,11,14-15H,3-7,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyXRKAICMXOIHIQW-HUUCEWRRSA-N
XLogP2.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124795
(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124796
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714
(5-fluoro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493446
(3R,3aS,6aR)-2-(5-fluoro-2-methoxybenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129468139
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 50747061
(5-fluoro-2-methoxyphenyl)-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 56909608

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (CID 110124832) is (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is COc1ccc(F)cc1C(=O)N1CCC[C@@H]2[C@H]1CCCC(=O)N2C.
What is the InChIKey of (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The InChIKey is XRKAICMXOIHIQW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-20-14-6-4-10-21(15(14)5-3-7-17(20)22)18(23)13-11-12(19)8-9-16(13)24-2/h8-9,11,14-15H,3-7,10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one has a molecular weight of 334.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 110124832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).