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

C20H28FN3O2 — CID 110141655

IUPAC(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN(CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12)Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O2/c1-20-11-4-12-24(17(20)5-3-6-18(25)22-20)19(26)14-23(2)13-15-7-9-16(21)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,25)/t17-,20-/m0/s1
InChIKeyWGKMEOOHLDPQRR-PXNSSMCTSA-N
MW361.46 g/mol
LogP2.31
Rot. Bonds4

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

(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (PubChem CID 110141655) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
PubChem CID110141655
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN(CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12)Cc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O2/c1-20-11-4-12-24(17(20)5-3-6-18(25)22-20)19(26)14-23(2)13-15-7-9-16(21)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,25)/t17-,20-/m0/s1
InChIKeyWGKMEOOHLDPQRR-PXNSSMCTSA-N
XLogP2.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one with MolForge

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Related Compounds

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 119067491
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 110126154
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
2-[(3-fluorophenyl)methyl-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 86908473
(6S)-6-benzyl-4-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]piperazin-2-one
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2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117
(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
3-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]piperidin-2-yl]propanoic acid
CID 91842017
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592808
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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (CID 110141655) is (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is CN(CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12)Cc1ccc(F)cc1.
What is the InChIKey of (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The InChIKey is WGKMEOOHLDPQRR-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-20-11-4-12-24(17(20)5-3-6-18(25)22-20)19(26)14-23(2)13-15-7-9-16(21)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,25)/t17-,20-/m0/s1.
What are the key properties of (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one has a molecular weight of 361.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 110141655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).