4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid

C19H19BrN2O3 — CID 22767850

IUPAC4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2Cc3cc(Br)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19BrN2O3/c20-14-5-6-17-13(11-14)12-16(15-3-1-2-4-18(15)25-17)21-7-9-22(10-8-21)19(23)24/h1-6,11,16H,7-10,12H2,(H,23,24)
InChIKeyFIOUHOFZFKRJRC-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.13
Rot. Bonds1

About 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid

4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid (PubChem CID 22767850) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid
PubChem CID22767850
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2Cc3cc(Br)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C19H19BrN2O3/c20-14-5-6-17-13(11-14)12-16(15-3-1-2-4-18(15)25-17)21-7-9-22(10-8-21)19(23)24/h1-6,11,16H,7-10,12H2,(H,23,24)
InChIKeyFIOUHOFZFKRJRC-UHFFFAOYSA-N
XLogP4.13
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid (CID 22767850) is 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C2Cc3cc(Br)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid?
The InChIKey is FIOUHOFZFKRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-14-5-6-17-13(11-14)12-16(15-3-1-2-4-18(15)25-17)21-7-9-22(10-8-21)19(23)24/h1-6,11,16H,7-10,12H2,(H,23,24).
What are the key properties of 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid?
4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid has a molecular weight of 403.28 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22767850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).