10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid

C21H22F3N3O4 — CID 173348251

IUPAC10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2=CC3c4c(c[nH]c4C2=O)CCN3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O2.C2HF3O2/c1-22-8-7-13-11-21-18-17(13)16(22)9-15(19(18)23)20-10-12-3-5-14(24-2)6-4-12;3-2(4,5)1(6)7/h3-6,9,11,16,20-21H,7-8,10H2,1-2H3;(H,6,7)
InChIKeyJXPSHXWSRIQAKI-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.06
Rot. Bonds4

About 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid

10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid (PubChem CID 173348251) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
PubChem CID173348251
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC2=CC3c4c(c[nH]c4C2=O)CCN3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O2.C2HF3O2/c1-22-8-7-13-11-21-18-17(13)16(22)9-15(19(18)23)20-10-12-3-5-14(24-2)6-4-12;3-2(4,5)1(6)7/h3-6,9,11,16,20-21H,7-8,10H2,1-2H3;(H,6,7)
InChIKeyJXPSHXWSRIQAKI-UHFFFAOYSA-N
XLogP3.06
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

10-[2-(4-hydroxyphenyl)ethenylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one
CID 163119799
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829244
2-(4-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 69301984
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-(1H-pyrrol-2-yl)imidazolidin-4-one;2,2,2-trifluoroacetic acid
CID 68734026
10-[2-(4-hydroxyphenyl)ethylamino]-2,7-dimethyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one
CID 21146784
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565
N-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110851663
10-amino-7-methyl-2-prop-2-enyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid
CID 173347889
N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155869134
7-benzyl-10-(benzylamino)-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,9-tetraen-11-one;2,2,2-trifluoroacetic acid
CID 173348233
3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
N'-[(4-methoxyphenyl)methyl]-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886512

Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid (CID 173348251) is 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid is COc1ccc(CNC2=CC3c4c(c[nH]c4C2=O)CCN3C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
The InChIKey is JXPSHXWSRIQAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C2HF3O2/c1-22-8-7-13-11-21-18-17(13)16(22)9-15(19(18)23)20-10-12-3-5-14(24-2)6-4-12;3-2(4,5)1(6)7/h3-6,9,11,16,20-21H,7-8,10H2,1-2H3;(H,6,7).
What are the key properties of 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid?
10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)methylamino]-7-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,9-trien-11-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173348251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).