9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide

C20H14BrF2N3OS — CID 143872962

IUPAC9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
SMILES[H]/N=C/N(/C(=N/[H])c1cc2c(s1)-c1cc(Br)ccc1OCC2)c1ccc(F)cc1F
InChIInChI=1S/C20H14BrF2N3OS/c21-12-1-4-17-14(8-12)19-11(5-6-27-17)7-18(28-19)20(25)26(10-24)16-3-2-13(22)9-15(16)23/h1-4,7-10,24-25H,5-6H2/b24-10+,25-20+
InChIKeyKOAQGXJQTKRAHA-SRQJLXKMSA-N
MW462.32 g/mol
LogP5.83
Rot. Bonds3

About 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide

9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide (PubChem CID 143872962) has the molecular formula C20H14BrF2N3OS and a molecular weight of 462.32 g/mol. Its IUPAC name is 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide.

Molecular Properties

Compound Name9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
PubChem CID143872962
Molecular FormulaC20H14BrF2N3OS
Molecular Weight462.32 g/mol
Exact Mass461.00
IUPAC Name9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
SMILES[H]/N=C/N(/C(=N/[H])c1cc2c(s1)-c1cc(Br)ccc1OCC2)c1ccc(F)cc1F
InChIInChI=1S/C20H14BrF2N3OS/c21-12-1-4-17-14(8-12)19-11(5-6-27-17)7-18(28-19)20(25)26(10-24)16-3-2-13(22)9-15(16)23/h1-4,7-10,24-25H,5-6H2/b24-10+,25-20+
InChIKeyKOAQGXJQTKRAHA-SRQJLXKMSA-N
XLogP5.83
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.32
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The IUPAC name of 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide (CID 143872962) is 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide.
What is the SMILES notation for 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The canonical SMILES for 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide is [H]/N=C/N(/C(=N/[H])c1cc2c(s1)-c1cc(Br)ccc1OCC2)c1ccc(F)cc1F.
What is the InChIKey of 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The InChIKey is KOAQGXJQTKRAHA-SRQJLXKMSA-N. The full InChI is InChI=1S/C20H14BrF2N3OS/c21-12-1-4-17-14(8-12)19-11(5-6-27-17)7-18(28-19)20(25)26(10-24)16-3-2-13(22)9-15(16)23/h1-4,7-10,24-25H,5-6H2/b24-10+,25-20+.
What are the key properties of 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide has a molecular weight of 462.32 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-(2,4-difluorophenyl)-N-methanimidoyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide is sourced from PubChem (CID 143872962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).