2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C30H35F3N6O5 — CID 25101268

IUPAC2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C28H34N6O3.C2HF3O2/c1-28(2,3)21-11-17(12-23-25(21)37-10-9-33(23)8-7-29)24(35)16-34-15-18-13-22(32(5)6)20(27(36)31-4)14-19(18)26(34)30;3-2(4,5)1(6)7/h11-14,30H,8-10,15-16H2,1-6H3,(H,31,36);(H,6,7)/b30-26+;
InChIKeyWOPRIYDEOLYZEJ-REAKUJNMSA-N
MW616.64 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25101268) has the molecular formula C30H35F3N6O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25101268
Molecular FormulaC30H35F3N6O5
Molecular Weight616.64 g/mol
Exact Mass616.26
IUPAC Name2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C28H34N6O3.C2HF3O2/c1-28(2,3)21-11-17(12-23-25(21)37-10-9-33(23)8-7-29)24(35)16-34-15-18-13-22(32(5)6)20(27(36)31-4)14-19(18)26(34)30;3-2(4,5)1(6)7/h11-14,30H,8-10,15-16H2,1-6H3,(H,31,36);(H,6,7)/b30-26+;
InChIKeyWOPRIYDEOLYZEJ-REAKUJNMSA-N
XLogP3.79
TPSA150.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 25101268) is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N.
What is the InChIKey of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WOPRIYDEOLYZEJ-REAKUJNMSA-N. The full InChI is InChI=1S/C28H34N6O3.C2HF3O2/c1-28(2,3)21-11-17(12-23-25(21)37-10-9-33(23)8-7-29)24(35)16-34-15-18-13-22(32(5)6)20(27(36)31-4)14-19(18)26(34)30;3-2(4,5)1(6)7/h11-14,30H,8-10,15-16H2,1-6H3,(H,31,36);(H,6,7)/b30-26+;.
What are the key properties of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25101268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).