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

C23H31ClFN3O3 — CID 170749422

IUPAC7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCC2CCOCC2)nc2cc(OCC3CCN(CCCl)CC3)cc(F)c12
InChIInChI=1S/C23H31ClFN3O3/c24-7-10-28-8-3-17(4-9-28)15-31-18-13-19(25)22-20(14-18)26-21(27-23(22)29)2-1-16-5-11-30-12-6-16/h13-14,16-17H,1-12,15H2,(H,26,27,29)
InChIKeyIPFBTHQNYNBDHY-UHFFFAOYSA-N
MW451.97 g/mol
LogP3.75
Rot. Bonds8

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

7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 170749422) has the molecular formula C23H31ClFN3O3 and a molecular weight of 451.97 g/mol. Its IUPAC name is 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one
PubChem CID170749422
Molecular FormulaC23H31ClFN3O3
Molecular Weight451.97 g/mol
Exact Mass451.20
IUPAC Name7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCC2CCOCC2)nc2cc(OCC3CCN(CCCl)CC3)cc(F)c12
InChIInChI=1S/C23H31ClFN3O3/c24-7-10-28-8-3-17(4-9-28)15-31-18-13-19(25)22-20(14-18)26-21(27-23(22)29)2-1-16-5-11-30-12-6-16/h13-14,16-17H,1-12,15H2,(H,26,27,29)
InChIKeyIPFBTHQNYNBDHY-UHFFFAOYSA-N
XLogP3.75
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one (CID 170749422) is 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one is O=c1[nH]c(CCC2CCOCC2)nc2cc(OCC3CCN(CCCl)CC3)cc(F)c12.
What is the InChIKey of 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is IPFBTHQNYNBDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3O3/c24-7-10-28-8-3-17(4-9-28)15-31-18-13-19(25)22-20(14-18)26-21(27-23(22)29)2-1-16-5-11-30-12-6-16/h13-14,16-17H,1-12,15H2,(H,26,27,29).
What are the key properties of 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one?
7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 451.97 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chloroethyl)piperidin-4-yl]methoxy]-5-fluoro-2-[2-(oxan-4-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 170749422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).