6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C29H31F3N6O5 — CID 58909987

IUPAC6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
SMILESCCOc1cc2c(nc1C(=O)NC)/C(=N\C(=O)C(F)(F)F)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)C2
InChIInChI=1S/C29H31F3N6O5/c1-6-42-21-13-17-14-38(25(36-27(41)29(30,31)32)22(17)35-23(21)26(40)34-5)15-20(39)16-11-18(28(2,3)4)24-19(12-16)37(8-7-33)9-10-43-24/h11-13H,6,8-10,14-15H2,1-5H3,(H,34,40)/b36-25+
InChIKeyOSKNOHQQIXVJPX-YRRMYEEHSA-N
MW600.60 g/mol
LogP3.39
Rot. Bonds7

About 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 58909987) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
PubChem CID58909987
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Name6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
SMILESCCOc1cc2c(nc1C(=O)NC)/C(=N\C(=O)C(F)(F)F)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)C2
InChIInChI=1S/C29H31F3N6O5/c1-6-42-21-13-17-14-38(25(36-27(41)29(30,31)32)22(17)35-23(21)26(40)34-5)15-20(39)16-11-18(28(2,3)4)24-19(12-16)37(8-7-33)9-10-43-24/h11-13H,6,8-10,14-15H2,1-5H3,(H,34,40)/b36-25+
InChIKeyOSKNOHQQIXVJPX-YRRMYEEHSA-N
XLogP3.39
TPSA137.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The IUPAC name of 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 58909987) is 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The canonical SMILES for 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is CCOc1cc2c(nc1C(=O)NC)/C(=N\C(=O)C(F)(F)F)N(CC(=O)c1cc3c(c(C(C)(C)C)c1)OCCN3CC#N)C2.
What is the InChIKey of 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The InChIKey is OSKNOHQQIXVJPX-YRRMYEEHSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-6-42-21-13-17-14-38(25(36-27(41)29(30,31)32)22(17)35-23(21)26(40)34-5)15-20(39)16-11-18(28(2,3)4)24-19(12-16)37(8-7-33)9-10-43-24/h11-13H,6,8-10,14-15H2,1-5H3,(H,34,40)/b36-25+.
What are the key properties of 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 58909987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).