4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide

C29H29F5N6O2 — CID 171462915

IUPAC4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCOCc3c(C#CC(C)(C)C(=O)NC(C)(C)C(F)(F)F)cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C29H29F5N6O2/c1-16(35)40-21-10-9-19(30)23(31)22(21)24(37-26(40)36)39-13-14-42-15-18-17(7-6-8-20(18)39)11-12-27(2,3)25(41)38-28(4,5)29(32,33)34/h6-10,35-36H,13-15H2,1-5H3,(H,38,41)/b35-16+,36-26+
InChIKeyIKNAVTYJESJVNF-VBJNKQRRSA-N
MW588.58 g/mol
LogP5.14
Rot. Bonds3

About 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide

4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide (PubChem CID 171462915) has the molecular formula C29H29F5N6O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide.

Molecular Properties

Compound Name4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
PubChem CID171462915
Molecular FormulaC29H29F5N6O2
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N2CCOCc3c(C#CC(C)(C)C(=O)NC(C)(C)C(F)(F)F)cccc32)c2c(F)c(F)ccc21
InChIInChI=1S/C29H29F5N6O2/c1-16(35)40-21-10-9-19(30)23(31)22(21)24(37-26(40)36)39-13-14-42-15-18-17(7-6-8-20(18)39)11-12-27(2,3)25(41)38-28(4,5)29(32,33)34/h6-10,35-36H,13-15H2,1-5H3,(H,38,41)/b35-16+,36-26+
InChIKeyIKNAVTYJESJVNF-VBJNKQRRSA-N
XLogP5.14
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide?
The IUPAC name of 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide (CID 171462915) is 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide.
What is the SMILES notation for 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide?
The canonical SMILES for 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCOCc3c(C#CC(C)(C)C(=O)NC(C)(C)C(F)(F)F)cccc32)c2c(F)c(F)ccc21.
What is the InChIKey of 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide?
The InChIKey is IKNAVTYJESJVNF-VBJNKQRRSA-N. The full InChI is InChI=1S/C29H29F5N6O2/c1-16(35)40-21-10-9-19(30)23(31)22(21)24(37-26(40)36)39-13-14-42-15-18-17(7-6-8-20(18)39)11-12-27(2,3)25(41)38-28(4,5)29(32,33)34/h6-10,35-36H,13-15H2,1-5H3,(H,38,41)/b35-16+,36-26+.
What are the key properties of 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide?
4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide has a molecular weight of 588.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2,2-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)but-3-ynamide is sourced from PubChem (CID 171462915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).