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

C18H23FN2O2 — CID 110124795

IUPAC(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2/c1-20-15-5-3-11-21(16(15)4-2-6-17(20)22)18(23)12-13-7-9-14(19)10-8-13/h7-10,15-16H,2-6,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyAVZMETHURCXWFW-HZPDHXFCSA-N
MW318.39 g/mol
LogP2.37
Rot. Bonds2

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

(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (PubChem CID 110124795) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
PubChem CID110124795
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2/c1-20-15-5-3-11-21(16(15)4-2-6-17(20)22)18(23)12-13-7-9-14(19)10-8-13/h7-10,15-16H,2-6,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyAVZMETHURCXWFW-HZPDHXFCSA-N
XLogP2.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-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

(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
(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
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155848464
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 63395198
2-(4-fluorophenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82244872

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (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) is (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-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-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is CN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccc(F)cc1.
What is the InChIKey of (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The InChIKey is AVZMETHURCXWFW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-20-15-5-3-11-21(16(15)4-2-6-17(20)22)18(23)12-13-7-9-14(19)10-8-13/h7-10,15-16H,2-6,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one has a molecular weight of 318.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 110124795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).