7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

C18H21FIN3O — CID 140622577

IUPAC7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3cccc(F)c3CCn3cc(I)nc32)CC1
InChIInChI=1S/C18H21FIN3O/c1-22-8-5-12(6-9-22)24-17-14-3-2-4-15(19)13(14)7-10-23-11-16(20)21-18(17)23/h2-4,11-12,17H,5-10H2,1H3
InChIKeyDOFIHHOKYPESBL-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.38
Rot. Bonds2

About 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine

7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (PubChem CID 140622577) has the molecular formula C18H21FIN3O and a molecular weight of 441.29 g/mol. Its IUPAC name is 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
PubChem CID140622577
Molecular FormulaC18H21FIN3O
Molecular Weight441.29 g/mol
Exact Mass441.07
IUPAC Name7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine
SMILESCN1CCC(OC2c3cccc(F)c3CCn3cc(I)nc32)CC1
InChIInChI=1S/C18H21FIN3O/c1-22-8-5-12(6-9-22)24-17-14-3-2-4-15(19)13(14)7-10-23-11-16(20)21-18(17)23/h2-4,11-12,17H,5-10H2,1H3
InChIKeyDOFIHHOKYPESBL-UHFFFAOYSA-N
XLogP3.38
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The IUPAC name of 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine (CID 140622577) is 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine.
What is the SMILES notation for 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The canonical SMILES for 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is CN1CCC(OC2c3cccc(F)c3CCn3cc(I)nc32)CC1.
What is the InChIKey of 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
The InChIKey is DOFIHHOKYPESBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN3O/c1-22-8-5-12(6-9-22)24-17-14-3-2-4-15(19)13(14)7-10-23-11-16(20)21-18(17)23/h2-4,11-12,17H,5-10H2,1H3.
What are the key properties of 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine?
7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine has a molecular weight of 441.29 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-iodo-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine is sourced from PubChem (CID 140622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).