methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate

C19H14BrNO4 — CID 20896597

IUPACmethyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1
InChIInChI=1S/C19H14BrNO4/c1-24-19(23)13-3-2-4-16(11-13)21-18(22)12-7-8-25-17-6-5-15(20)10-14(17)9-12/h2-11H,1H3,(H,21,22)
InChIKeyCJEBNYGKEGNPKD-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.16
Rot. Bonds3

About methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate

methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate (PubChem CID 20896597) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate
PubChem CID20896597
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Namemethyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1
InChIInChI=1S/C19H14BrNO4/c1-24-19(23)13-3-2-4-16(11-13)21-18(22)12-7-8-25-17-6-5-15(20)10-14(17)9-12/h2-11H,1H3,(H,21,22)
InChIKeyCJEBNYGKEGNPKD-UHFFFAOYSA-N
XLogP4.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(7-methyl-1-benzoxepine-4-carbonyl)amino]benzoate
CID 43845020
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ethyl 3-[(6-bromo-2H-chromene-3-carbonyl)amino]benzoate
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methyl 3-[(5-bromopyridine-2-carbonyl)amino]benzoate
CID 62958863
methyl 3-[(5-chlorofuran-2-carbonyl)amino]benzoate
CID 34059859
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[(2,5-dimethylthiophene-3-carbonyl)amino]benzoate
CID 17417091
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
methyl 3-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 26548599
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[(2-benzoylbenzoyl)amino]benzoate
CID 26922776
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]benzoate
CID 103706368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate (CID 20896597) is methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2=Cc3cc(Br)ccc3OC=C2)c1.
What is the InChIKey of methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate?
The InChIKey is CJEBNYGKEGNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-24-19(23)13-3-2-4-16(11-13)21-18(22)12-7-8-25-17-6-5-15(20)10-14(17)9-12/h2-11H,1H3,(H,21,22).
What are the key properties of methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate?
methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate has a molecular weight of 400.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20896597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).