(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

C25H26ClFN6O5 — CID 127051866

IUPAC(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESO=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1
InChIInChI=1S/C25H26ClFN6O5/c26-17-10-15(2-3-18(17)27)30-23-16-11-20(31-24(34)21-13-38-25(35)32-21)22(12-19(16)28-14-29-23)37-7-1-4-33-5-8-36-9-6-33/h2-3,10-12,14,21H,1,4-9,13H2,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m0/s1
InChIKeyBFRZHSWXTMOYRY-NRFANRHFSA-N
MW544.97 g/mol
LogP3.31
Rot. Bonds9

About (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide

(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 127051866) has the molecular formula C25H26ClFN6O5 and a molecular weight of 544.97 g/mol. Its IUPAC name is (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
PubChem CID127051866
Molecular FormulaC25H26ClFN6O5
Molecular Weight544.97 g/mol
Exact Mass544.16
IUPAC Name(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
SMILESO=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1
InChIInChI=1S/C25H26ClFN6O5/c26-17-10-15(2-3-18(17)27)30-23-16-11-20(31-24(34)21-13-38-25(35)32-21)22(12-19(16)28-14-29-23)37-7-1-4-33-5-8-36-9-6-33/h2-3,10-12,14,21H,1,4-9,13H2,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m0/s1
InChIKeyBFRZHSWXTMOYRY-NRFANRHFSA-N
XLogP3.31
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 127051866) is (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)CO1.
What is the InChIKey of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
The InChIKey is BFRZHSWXTMOYRY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClFN6O5/c26-17-10-15(2-3-18(17)27)30-23-16-11-20(31-24(34)21-13-38-25(35)32-21)22(12-19(16)28-14-29-23)37-7-1-4-33-5-8-36-9-6-33/h2-3,10-12,14,21H,1,4-9,13H2,(H,31,34)(H,32,35)(H,28,29,30)/t21-/m0/s1.
What are the key properties of (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide?
(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 544.97 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 127051866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).