2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid

C18H18BrNO3 — CID 22902469

IUPAC2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid
SMILESCN(C)c1cc(Br)cc2c1OCc1ccccc1C2CC(=O)O
InChIInChI=1S/C18H18BrNO3/c1-20(2)16-8-12(19)7-15-14(9-17(21)22)13-6-4-3-5-11(13)10-23-18(15)16/h3-8,14H,9-10H2,1-2H3,(H,21,22)
InChIKeyVOMXAFCEVRCPPK-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.01
Rot. Bonds3

About 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid

2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid (PubChem CID 22902469) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid
PubChem CID22902469
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid
SMILESCN(C)c1cc(Br)cc2c1OCc1ccccc1C2CC(=O)O
InChIInChI=1S/C18H18BrNO3/c1-20(2)16-8-12(19)7-15-14(9-17(21)22)13-6-4-3-5-11(13)10-23-18(15)16/h3-8,14H,9-10H2,1-2H3,(H,21,22)
InChIKeyVOMXAFCEVRCPPK-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid?
The IUPAC name of 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid (CID 22902469) is 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid is CN(C)c1cc(Br)cc2c1OCc1ccccc1C2CC(=O)O.
What is the InChIKey of 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid?
The InChIKey is VOMXAFCEVRCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-20(2)16-8-12(19)7-15-14(9-17(21)22)13-6-4-3-5-11(13)10-23-18(15)16/h3-8,14H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid?
2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid has a molecular weight of 376.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(dimethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetic acid is sourced from PubChem (CID 22902469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).