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

C18H25FN2O2 — CID 110123059

IUPAC(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN1C(=O)CCC[C@H]2CN(CCOc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C18H25FN2O2/c1-20-17-9-10-21(13-14(17)3-2-4-18(20)22)11-12-23-16-7-5-15(19)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3/t14-,17+/m0/s1
InChIKeyPCAVJVZCKGLDAS-WMLDXEAASA-N
MW320.41 g/mol
LogP2.54
Rot. Bonds4

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

(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110123059) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110123059
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCN1C(=O)CCC[C@H]2CN(CCOc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C18H25FN2O2/c1-20-17-9-10-21(13-14(17)3-2-4-18(20)22)11-12-23-16-7-5-15(19)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3/t14-,17+/m0/s1
InChIKeyPCAVJVZCKGLDAS-WMLDXEAASA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5aS,9aR)-7-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123078
(5aS,9aR)-1-methyl-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 155987332
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
1-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 134055069
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
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CID 124948771
2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 124958305
(5aS,9aR)-1-methyl-7-propan-2-yl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 155982545
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 19085444
1-[2-(4-fluorophenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110123059) is (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is CN1C(=O)CCC[C@H]2CN(CCOc3ccc(F)cc3)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is PCAVJVZCKGLDAS-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-20-17-9-10-21(13-14(17)3-2-4-18(20)22)11-12-23-16-7-5-15(19)6-8-16/h5-8,14,17H,2-4,9-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 320.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110123059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).