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

C18H27F3N4O4 — CID 155824188

IUPAC(4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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(Cc3cnn(C)c3)CC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-19-9-12(7-18-19)10-20-5-3-14-13(11-22-2)8-17-16(21)15(14)4-6-20;3-2(4,5)1(6)7/h7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyCYINRVRUZQWDKK-RFMLDLTKSA-N
MW420.43 g/mol
LogP1.27
Rot. Bonds4

About (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824188) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid
PubChem CID155824188
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name(4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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(Cc3cnn(C)c3)CC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-19-9-12(7-18-19)10-20-5-3-14-13(11-22-2)8-17-16(21)15(14)4-6-20;3-2(4,5)1(6)7/h7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14-,15-;/m1./s1
InChIKeyCYINRVRUZQWDKK-RFMLDLTKSA-N
XLogP1.27
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,6,8,9,9a-octahydro-2H-pyrido[3,4-d]azepin-1-one;2,2,2-trifluoroacetic acid (CID 155824188) is (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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(Cc3cnn(C)c3)CC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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 CYINRVRUZQWDKK-RFMLDLTKSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-19-9-12(7-18-19)10-20-5-3-14-13(11-22-2)8-17-16(21)15(14)4-6-20;3-2(4,5)1(6)7/h7,9,13-15H,3-6,8,10-11H2,1-2H3,(H,17,21);(H,6,7)/t13-,14-,15-;/m1./s1.
What are the key properties of (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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 420.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aR)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-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 155824188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).