10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde

C22H12Br2ClN3O2 — CID 174571767

IUPAC10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cc(Br)cn2-c2ncccc2Cl)=Nc2c1cc1ccccc1c2Br
InChIInChI=1S/C22H12Br2ClN3O2/c23-13-9-17(28(10-13)21-16(25)6-3-7-26-21)22-27-20-15(18(11-29)30-22)8-12-4-1-2-5-14(12)19(20)24/h1-11,18H
InChIKeyXIIJBHLWLBTHTK-UHFFFAOYSA-N
MW545.62 g/mol
LogP6.55
Rot. Bonds3

About 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde

10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde (PubChem CID 174571767) has the molecular formula C22H12Br2ClN3O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
PubChem CID174571767
Molecular FormulaC22H12Br2ClN3O2
Molecular Weight545.62 g/mol
Exact Mass542.90
IUPAC Name10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cc(Br)cn2-c2ncccc2Cl)=Nc2c1cc1ccccc1c2Br
InChIInChI=1S/C22H12Br2ClN3O2/c23-13-9-17(28(10-13)21-16(25)6-3-7-26-21)22-27-20-15(18(11-29)30-22)8-12-4-1-2-5-14(12)19(20)24/h1-11,18H
InChIKeyXIIJBHLWLBTHTK-UHFFFAOYSA-N
XLogP6.55
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde?
The IUPAC name of 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde (CID 174571767) is 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde.
What is the SMILES notation for 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde?
The canonical SMILES for 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde is O=CC1OC(c2cc(Br)cn2-c2ncccc2Cl)=Nc2c1cc1ccccc1c2Br.
What is the InChIKey of 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde?
The InChIKey is XIIJBHLWLBTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2ClN3O2/c23-13-9-17(28(10-13)21-16(25)6-3-7-26-21)22-27-20-15(18(11-29)30-22)8-12-4-1-2-5-14(12)19(20)24/h1-11,18H.
What are the key properties of 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde?
10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde has a molecular weight of 545.62 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-[4-bromo-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-4H-benzo[g][3,1]benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174571767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).