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

C30H34F3N5O6 — CID 25101417

IUPAC2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-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(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C28H33N5O4.C2HF3O2/c1-6-36-24-13-18-15-33(26(30)19(18)14-20(24)27(35)31-5)16-23(34)17-11-21(28(2,3)4)25-22(12-17)32(8-7-29)9-10-37-25;3-2(4,5)1(6)7/h11-14,30H,6,8-10,15-16H2,1-5H3,(H,31,35);(H,6,7)/b30-26+;
InChIKeyIGNRRGMEUYYMNI-REAKUJNMSA-N
MW617.63 g/mol
LogP4.12
Rot. Bonds7

About 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25101417) has the molecular formula C30H34F3N5O6 and a molecular weight of 617.63 g/mol. Its IUPAC name is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25101417
Molecular FormulaC30H34F3N5O6
Molecular Weight617.63 g/mol
Exact Mass617.25
IUPAC Name2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-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(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C28H33N5O4.C2HF3O2/c1-6-36-24-13-18-15-33(26(30)19(18)14-20(24)27(35)31-5)16-23(34)17-11-21(28(2,3)4)25-22(12-17)32(8-7-29)9-10-37-25;3-2(4,5)1(6)7/h11-14,30H,6,8-10,15-16H2,1-5H3,(H,31,35);(H,6,7)/b30-26+;
InChIKeyIGNRRGMEUYYMNI-REAKUJNMSA-N
XLogP4.12
TPSA156.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 54.12
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-ethoxy-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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 25101417) is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-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-ethoxy-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-ethoxy-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(OCC)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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGNRRGMEUYYMNI-REAKUJNMSA-N. The full InChI is InChI=1S/C28H33N5O4.C2HF3O2/c1-6-36-24-13-18-15-33(26(30)19(18)14-20(24)27(35)31-5)16-23(34)17-11-21(28(2,3)4)25-22(12-17)32(8-7-29)9-10-37-25;3-2(4,5)1(6)7/h11-14,30H,6,8-10,15-16H2,1-5H3,(H,31,35);(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-ethoxy-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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.63 g/mol, XLogP of 4.12, 7 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-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25101417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).