7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide

C25H21BrF2N2O3 — CID 69489212

IUPAC7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Br)cc2C(C(=O)Nc2ccccc2)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C25H21BrF2N2O3/c1-2-21-25(32)30(14-18-19(27)9-6-10-20(18)28)23(17-13-15(26)11-12-22(17)33-21)24(31)29-16-7-4-3-5-8-16/h3-13,21,23H,2,14H2,1H3,(H,29,31)
InChIKeyWQYDLNIQRDQTNT-UHFFFAOYSA-N
MW515.35 g/mol
LogP5.61
Rot. Bonds5

About 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide

7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 69489212) has the molecular formula C25H21BrF2N2O3 and a molecular weight of 515.35 g/mol. Its IUPAC name is 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID69489212
Molecular FormulaC25H21BrF2N2O3
Molecular Weight515.35 g/mol
Exact Mass514.07
IUPAC Name7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCC1Oc2ccc(Br)cc2C(C(=O)Nc2ccccc2)N(Cc2c(F)cccc2F)C1=O
InChIInChI=1S/C25H21BrF2N2O3/c1-2-21-25(32)30(14-18-19(27)9-6-10-20(18)28)23(17-13-15(26)11-12-22(17)33-21)24(31)29-16-7-4-3-5-8-16/h3-13,21,23H,2,14H2,1H3,(H,29,31)
InChIKeyWQYDLNIQRDQTNT-UHFFFAOYSA-N
XLogP5.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.35
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide (CID 69489212) is 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide is CCC1Oc2ccc(Br)cc2C(C(=O)Nc2ccccc2)N(Cc2c(F)cccc2F)C1=O.
What is the InChIKey of 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is WQYDLNIQRDQTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2N2O3/c1-2-21-25(32)30(14-18-19(27)9-6-10-20(18)28)23(17-13-15(26)11-12-22(17)33-21)24(31)29-16-7-4-3-5-8-16/h3-13,21,23H,2,14H2,1H3,(H,29,31).
What are the key properties of 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide?
7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 515.35 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(2,6-difluorophenyl)methyl]-2-ethyl-3-oxo-N-phenyl-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69489212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).