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

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 Nametert-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 CID166564782
Molecular FormulaC34H42ClF2N5O7
Molecular Weight706.19 g/mol
Exact Mass705.27
IUPAC Nametert-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
XLogP5.02
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.19
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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).