N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide

C28H28F3N5O3 — CID 58910023

IUPACN-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(C(=O)CN2Cc3ccc(C4CC4)nc3/C2=N\C(=O)C(F)(F)F)cc2c1OCCN2CC#N
InChIInChI=1S/C28H28F3N5O3/c1-27(2,3)19-12-18(13-21-24(19)39-11-10-35(21)9-8-32)22(37)15-36-14-17-6-7-20(16-4-5-16)33-23(17)25(36)34-26(38)28(29,30)31/h6-7,12-13,16H,4-5,9-11,14-15H2,1-3H3/b34-25+
InChIKeyDIZCAOPLHOSDQC-YQCHCMBFSA-N
MW539.56 g/mol
LogP4.51
Rot. Bonds5

About N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide

N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 58910023) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide
PubChem CID58910023
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC NameN-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1cc(C(=O)CN2Cc3ccc(C4CC4)nc3/C2=N\C(=O)C(F)(F)F)cc2c1OCCN2CC#N
InChIInChI=1S/C28H28F3N5O3/c1-27(2,3)19-12-18(13-21-24(19)39-11-10-35(21)9-8-32)22(37)15-36-14-17-6-7-20(16-4-5-16)33-23(17)25(36)34-26(38)28(29,30)31/h6-7,12-13,16H,4-5,9-11,14-15H2,1-3H3/b34-25+
InChIKeyDIZCAOPLHOSDQC-YQCHCMBFSA-N
XLogP4.51
TPSA98.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide (CID 58910023) is N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide is CC(C)(C)c1cc(C(=O)CN2Cc3ccc(C4CC4)nc3/C2=N\C(=O)C(F)(F)F)cc2c1OCCN2CC#N.
What is the InChIKey of N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is DIZCAOPLHOSDQC-YQCHCMBFSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-27(2,3)19-12-18(13-21-24(19)39-11-10-35(21)9-8-32)22(37)15-36-14-17-6-7-20(16-4-5-16)33-23(17)25(36)34-26(38)28(29,30)31/h6-7,12-13,16H,4-5,9-11,14-15H2,1-3H3/b34-25+.
What are the key properties of N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide?
N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 539.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-2-cyclopropyl-5H-pyrrolo[3,4-b]pyridin-7-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).