2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one

C20H18FIN4O2 — CID 142926815

IUPAC2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one
SMILESCC1CN(c2cc3nc4n(c(=O)c3cc2F)-c2ccc(I)cc2C4O)CCN1
InChIInChI=1S/C20H18FIN4O2/c1-10-9-25(5-4-23-10)17-8-15-12(7-14(17)21)20(28)26-16-3-2-11(22)6-13(16)18(27)19(26)24-15/h2-3,6-8,10,18,23,27H,4-5,9H2,1H3
InChIKeyYNXHBTVBWQFWHF-UHFFFAOYSA-N
MW492.29 g/mol
LogP2.32
Rot. Bonds1

About 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one

2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one (PubChem CID 142926815) has the molecular formula C20H18FIN4O2 and a molecular weight of 492.29 g/mol. Its IUPAC name is 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one
PubChem CID142926815
Molecular FormulaC20H18FIN4O2
Molecular Weight492.29 g/mol
Exact Mass492.05
IUPAC Name2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one
SMILESCC1CN(c2cc3nc4n(c(=O)c3cc2F)-c2ccc(I)cc2C4O)CCN1
InChIInChI=1S/C20H18FIN4O2/c1-10-9-25(5-4-23-10)17-8-15-12(7-14(17)21)20(28)26-16-3-2-11(22)6-13(16)18(27)19(26)24-15/h2-3,6-8,10,18,23,27H,4-5,9H2,1H3
InChIKeyYNXHBTVBWQFWHF-UHFFFAOYSA-N
XLogP2.32
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one?
The IUPAC name of 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one (CID 142926815) is 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one?
The canonical SMILES for 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one is CC1CN(c2cc3nc4n(c(=O)c3cc2F)-c2ccc(I)cc2C4O)CCN1.
What is the InChIKey of 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one?
The InChIKey is YNXHBTVBWQFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN4O2/c1-10-9-25(5-4-23-10)17-8-15-12(7-14(17)21)20(28)26-16-3-2-11(22)6-13(16)18(27)19(26)24-15/h2-3,6-8,10,18,23,27H,4-5,9H2,1H3.
What are the key properties of 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one?
2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one has a molecular weight of 492.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-hydroxy-8-iodo-3-(3-methylpiperazin-1-yl)-6H-indolo[2,1-b]quinazolin-12-one is sourced from PubChem (CID 142926815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).