12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C13H14BrIN2 — CID 67837047

IUPAC12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESBrC1c2ccc(I)cc2N=C2CCCCCN21
InChIInChI=1S/C13H14BrIN2/c14-13-10-6-5-9(15)8-11(10)16-12-4-2-1-3-7-17(12)13/h5-6,8,13H,1-4,7H2
InChIKeyOHVGBRVQMNFTNC-UHFFFAOYSA-N
MW405.08 g/mol
LogP4.60
Rot. Bonds

About 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 67837047) has the molecular formula C13H14BrIN2 and a molecular weight of 405.08 g/mol. Its IUPAC name is 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID67837047
Molecular FormulaC13H14BrIN2
Molecular Weight405.08 g/mol
Exact Mass403.94
IUPAC Name12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESBrC1c2ccc(I)cc2N=C2CCCCCN21
InChIInChI=1S/C13H14BrIN2/c14-13-10-6-5-9(15)8-11(10)16-12-4-2-1-3-7-17(12)13/h5-6,8,13H,1-4,7H2
InChIKeyOHVGBRVQMNFTNC-UHFFFAOYSA-N
XLogP4.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.08
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 67837047) is 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is BrC1c2ccc(I)cc2N=C2CCCCCN21.
What is the InChIKey of 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is OHVGBRVQMNFTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrIN2/c14-13-10-6-5-9(15)8-11(10)16-12-4-2-1-3-7-17(12)13/h5-6,8,13H,1-4,7H2.
What are the key properties of 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 405.08 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-iodo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 67837047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).