(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid

C20H26F4N2O4 — CID 127021407

IUPAC(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CNC(=O)[C@@H]2CCN(Cc3ccc(F)cc3)CC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-23-12-14-10-20-18(22)17-7-9-21(8-6-16(14)17)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,14,16-17H,6-12H2,1H3,(H,20,22);(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyIUGOGVWJFZAAHU-XJEXWWMKSA-N
MW434.43 g/mol
LogP2.68
Rot. Bonds4

About (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid

(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127021407) has the molecular formula C20H26F4N2O4 and a molecular weight of 434.43 g/mol. Its IUPAC name is (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid
PubChem CID127021407
Molecular FormulaC20H26F4N2O4
Molecular Weight434.43 g/mol
Exact Mass434.18
IUPAC Name(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid
SMILESCOC[C@H]1CNC(=O)[C@@H]2CCN(Cc3ccc(F)cc3)CC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.C2HF3O2/c1-23-12-14-10-20-18(22)17-7-9-21(8-6-16(14)17)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,14,16-17H,6-12H2,1H3,(H,20,22);(H,6,7)/t14-,16-,17-;/m1./s1
InChIKeyIUGOGVWJFZAAHU-XJEXWWMKSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid (CID 127021407) is (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid is COC[C@H]1CNC(=O)[C@@H]2CCN(Cc3ccc(F)cc3)CC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IUGOGVWJFZAAHU-XJEXWWMKSA-N. The full InChI is InChI=1S/C18H25FN2O2.C2HF3O2/c1-23-12-14-10-20-18(22)17-7-9-21(8-6-16(14)17)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,14,16-17H,6-12H2,1H3,(H,20,22);(H,6,7)/t14-,16-,17-;/m1./s1.
What are the key properties of (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid?
(4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aR)-7-[(4-fluorophenyl)methyl]-4-(methoxymethyl)-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).