7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

C22H22BrNO4 — CID 22057758

IUPAC7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccc(Br)cc2C(C(=O)O)N(C2CC2c2ccccc2)C1=O
InChIInChI=1S/C22H22BrNO4/c1-12(2)20-21(25)24(17-11-15(17)13-6-4-3-5-7-13)19(22(26)27)16-10-14(23)8-9-18(16)28-20/h3-10,12,15,17,19-20H,11H2,1-2H3,(H,26,27)
InChIKeyRFYRAMBXIRUHMY-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.38
Rot. Bonds4

About 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid

7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057758) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057758
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)C1Oc2ccc(Br)cc2C(C(=O)O)N(C2CC2c2ccccc2)C1=O
InChIInChI=1S/C22H22BrNO4/c1-12(2)20-21(25)24(17-11-15(17)13-6-4-3-5-7-13)19(22(26)27)16-10-14(23)8-9-18(16)28-20/h3-10,12,15,17,19-20H,11H2,1-2H3,(H,26,27)
InChIKeyRFYRAMBXIRUHMY-UHFFFAOYSA-N
XLogP4.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057758) is 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is CC(C)C1Oc2ccc(Br)cc2C(C(=O)O)N(C2CC2c2ccccc2)C1=O.
What is the InChIKey of 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is RFYRAMBXIRUHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-12(2)20-21(25)24(17-11-15(17)13-6-4-3-5-7-13)19(22(26)27)16-10-14(23)8-9-18(16)28-20/h3-10,12,15,17,19-20H,11H2,1-2H3,(H,26,27).
What are the key properties of 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid?
7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 444.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-oxo-4-(2-phenylcyclopropyl)-2-propan-2-yl-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).