7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C33H44FN5O4S — CID 170749301

IUPAC7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1ccc(OC2CCN(CCN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)CC2)cc1
InChIInChI=1S/C33H44FN5O4S/c34-29-19-27(20-30-32(29)33(40)37-31(36-30)22-44-28-9-17-41-18-10-28)42-21-23-5-11-38(12-6-23)15-16-39-13-7-26(8-14-39)43-25-3-1-24(35)2-4-25/h1-4,19-20,23,26,28H,5-18,21-22,35H2,(H,36,37,40)
InChIKeyIUQNZZPBJMJBEE-UHFFFAOYSA-N
MW625.81 g/mol
LogP4.69
Rot. Bonds11

About 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 170749301) has the molecular formula C33H44FN5O4S and a molecular weight of 625.81 g/mol. Its IUPAC name is 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID170749301
Molecular FormulaC33H44FN5O4S
Molecular Weight625.81 g/mol
Exact Mass625.31
IUPAC Name7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1ccc(OC2CCN(CCN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)CC2)cc1
InChIInChI=1S/C33H44FN5O4S/c34-29-19-27(20-30-32(29)33(40)37-31(36-30)22-44-28-9-17-41-18-10-28)42-21-23-5-11-38(12-6-23)15-16-39-13-7-26(8-14-39)43-25-3-1-24(35)2-4-25/h1-4,19-20,23,26,28H,5-18,21-22,35H2,(H,36,37,40)
InChIKeyIUQNZZPBJMJBEE-UHFFFAOYSA-N
XLogP4.69
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 170749301) is 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is Nc1ccc(OC2CCN(CCN3CCC(COc4cc(F)c5c(=O)[nH]c(CSC6CCOCC6)nc5c4)CC3)CC2)cc1.
What is the InChIKey of 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is IUQNZZPBJMJBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O4S/c34-29-19-27(20-30-32(29)33(40)37-31(36-30)22-44-28-9-17-41-18-10-28)42-21-23-5-11-38(12-6-23)15-16-39-13-7-26(8-14-39)43-25-3-1-24(35)2-4-25/h1-4,19-20,23,26,28H,5-18,21-22,35H2,(H,36,37,40).
What are the key properties of 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 625.81 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170749301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).