N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide

C28H26ClF2N7O4 — CID 162671939

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C28H26ClF2N7O4/c29-21-12-17(2-4-23(21)31)35-27-20-14-25(36-28(39)19-13-18(38(40)41)3-5-22(19)30)26(15-24(20)33-16-34-27)42-11-1-8-37-9-6-32-7-10-37/h2-5,12-16,32H,1,6-11H2,(H,36,39)(H,33,34,35)
InChIKeyZILKTDJCFGYUHY-UHFFFAOYSA-N
MW598.01 g/mol
LogP5.14
Rot. Bonds10

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide (PubChem CID 162671939) has the molecular formula C28H26ClF2N7O4 and a molecular weight of 598.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
PubChem CID162671939
Molecular FormulaC28H26ClF2N7O4
Molecular Weight598.01 g/mol
Exact Mass597.17
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C28H26ClF2N7O4/c29-21-12-17(2-4-23(21)31)35-27-20-14-25(36-28(39)19-13-18(38(40)41)3-5-22(19)30)26(15-24(20)33-16-34-27)42-11-1-8-37-9-6-32-7-10-37/h2-5,12-16,32H,1,6-11H2,(H,36,39)(H,33,34,35)
InChIKeyZILKTDJCFGYUHY-UHFFFAOYSA-N
XLogP5.14
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide (CID 162671939) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
The InChIKey is ZILKTDJCFGYUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O4/c29-21-12-17(2-4-23(21)31)35-27-20-14-25(36-28(39)19-13-18(38(40)41)3-5-22(19)30)26(15-24(20)33-16-34-27)42-11-1-8-37-9-6-32-7-10-37/h2-5,12-16,32H,1,6-11H2,(H,36,39)(H,33,34,35).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide has a molecular weight of 598.01 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 162671939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).