Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
C34H42ClF2N5O7 — CID 166564782
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)cc23)CC1
InChIInChI=1S/C34H42ClF2N5O7/c1-5-27(43)41-10-12-42(13-11-41)32-23-21-24(35)28(30(37)31(23)39-22-40-32)29-25(36)7-6-8-26(29)48-20-19-47-18-17-46-16-15-45-14-9-38-33(44)49-34(2,3)4/h5-8,21-22H,1,9-20H2,2-4H3,(H,38,44)
InChIKeyYDDYOMZWMALOSS-UHFFFAOYSA-N
MW706.19 g/mol
LogP5.02
Rot. Bonds16
About Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166564782) has the molecular formula C34H42ClF2N5O7 and a molecular weight of 706.19 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
|---|---|
| PubChem CID | 166564782 |
| Molecular Formula | C34H42ClF2N5O7 |
| Molecular Weight | 706.19 g/mol |
| Exact Mass | 705.27 |
| IUPAC Name | tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
| SMILES | C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)cc23)CC1 |
| InChI | InChI=1S/C34H42ClF2N5O7/c1-5-27(43)41-10-12-42(13-11-41)32-23-21-24(35)28(30(37)31(23)39-22-40-32)29-25(36)7-6-8-26(29)48-20-19-47-18-17-46-16-15-45-14-9-38-33(44)49-34(2,3)4/h5-8,21-22H,1,9-20H2,2-4H3,(H,38,44) |
| InChIKey | YDDYOMZWMALOSS-UHFFFAOYSA-N |
| XLogP | 5.02 |
| TPSA | 124.58 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 706.19 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166564782) is tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCCOCCOCCOCCNC(=O)OC(C)(C)C)c(Cl)cc23)CC1.
What is the InChIKey of Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is YDDYOMZWMALOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF2N5O7/c1-5-27(43)41-10-12-42(13-11-41)32-23-21-24(35)28(30(37)31(23)39-22-40-32)29-25(36)7-6-8-26(29)48-20-19-47-18-17-46-16-15-45-14-9-38-33(44)49-34(2,3)4/h5-8,21-22H,1,9-20H2,2-4H3,(H,38,44).
What are the key properties of Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 706.19 g/mol, XLogP of 5.02, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[2-[2-[2-[2-[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166564782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166564782 — identifiers, structure, computed properties (public domain)
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