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

C30H33F3N6O4 — CID 58910018

IUPAC2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1N(C)C)CN(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)/C2=N/C(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N6O4/c1-29(2,3)21-11-17(12-23-25(21)43-10-9-38(23)8-7-34)24(40)16-39-15-18-13-22(37(5)6)20(27(41)35-4)14-19(18)26(39)36-28(42)30(31,32)33/h11-14H,8-10,15-16H2,1-6H3,(H,35,41)/b36-26+
InChIKeyBRQSZIFEWRVTHV-LZBRRTOVSA-N
MW598.63 g/mol
LogP3.67
Rot. Bonds6

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

2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide (PubChem CID 58910018) has the molecular formula C30H33F3N6O4 and a molecular weight of 598.63 g/mol. Its IUPAC name is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide
PubChem CID58910018
Molecular FormulaC30H33F3N6O4
Molecular Weight598.63 g/mol
Exact Mass598.25
IUPAC Name2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide
SMILESCNC(=O)c1cc2c(cc1N(C)C)CN(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)/C2=N/C(=O)C(F)(F)F
InChIInChI=1S/C30H33F3N6O4/c1-29(2,3)21-11-17(12-23-25(21)43-10-9-38(23)8-7-34)24(40)16-39-15-18-13-22(37(5)6)20(27(41)35-4)14-19(18)26(39)36-28(42)30(31,32)33/h11-14H,8-10,15-16H2,1-6H3,(H,35,41)/b36-26+
InChIKeyBRQSZIFEWRVTHV-LZBRRTOVSA-N
XLogP3.67
TPSA118.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide (CID 58910018) is 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide.
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)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide is CNC(=O)c1cc2c(cc1N(C)C)CN(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)/C2=N/C(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?
The InChIKey is BRQSZIFEWRVTHV-LZBRRTOVSA-N. The full InChI is InChI=1S/C30H33F3N6O4/c1-29(2,3)21-11-17(12-23-25(21)43-10-9-38(23)8-7-34)24(40)16-39-15-18-13-22(37(5)6)20(27(41)35-4)14-19(18)26(39)36-28(42)30(31,32)33/h11-14H,8-10,15-16H2,1-6H3,(H,35,41)/b36-26+.
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)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide?
2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-N-methyl-3-(2,2,2-trifluoroacetyl)imino-1H-isoindole-5-carboxamide is sourced from PubChem (CID 58910018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).