[2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite

C44H51F2N9O7S2 — CID 177010513

About [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite

[2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite (PubChem CID 177010513) has the molecular formula C44H51F2N9O7S2 and a molecular weight of 920.08 g/mol. Its IUPAC name is [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite.

Molecular Properties

• Compound Name: [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite
• PubChem CID: 177010513
• Molecular Formula: C44H51F2N9O7S2
• Molecular Weight: 920.08 g/mol
• Exact Mass: 919.33
• IUPAC Name: [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite
• SMILES: CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCN(C(=O)CN6CCN(c7ccc(C(C=O)CCC(=O)NC)cc7OSF)CC6)CC5)C4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C44H51F2N9O7S2/c1-4-51(3)64-50-37-10-8-35(45)42(34(37)24-47)61-32-7-9-36-33(22-32)43(59)55(28-49-36)31-23-44(60-27-31)13-15-54(16-14-44)41(58)25-52-17-19-53(20-18-52)38-11-5-29(21-39(38)62-63-46)30(26-56)6-12-40(57)48-2/h5,7-11,21-22,26,28,30-31,50H,4,6,12-20,23,25,27H2,1-3H3,(H,48,57)
• InChIKey: CSKOLAPHXLWMAJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 174.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.08
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite?

The IUPAC name of [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite (CID 177010513) is [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite.

What is the SMILES notation for [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite?

The canonical SMILES for [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite is CCN(C)SNc1ccc(F)c(Oc2ccc3ncn(C4COC5(CCN(C(=O)CN6CCN(c7ccc(C(C=O)CCC(=O)NC)cc7OSF)CC6)CC5)C4)c(=O)c3c2)c1C#N.

What is the InChIKey of [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite?

The InChIKey is CSKOLAPHXLWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F2N9O7S2/c1-4-51(3)64-50-37-10-8-35(45)42(34(37)24-47)61-32-7-9-36-33(22-32)43(59)55(28-49-36)31-23-44(60-27-31)13-15-54(16-14-44)41(58)25-52-17-19-53(20-18-52)38-11-5-29(21-39(38)62-63-46)30(26-56)6-12-40(57)48-2/h5,7-11,21-22,26,28,30-31,50H,4,6,12-20,23,25,27H2,1-3H3,(H,48,57).

What are the key properties of [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite?

[2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite has a molecular weight of 920.08 g/mol, XLogP of 5.99, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-oxoethyl]piperazin-1-yl]-5-[5-(methylamino)-1,5-dioxopentan-2-yl]phenoxy] thiohypofluorite is sourced from PubChem (CID 177010513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).