7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one

C23H20ClFN4O — CID 170368678

IUPAC7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one
SMILESCN1CCN(c2nc(=O)[nH]c3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)CC1
InChIInChI=1S/C23H20ClFN4O/c1-28-10-12-29(13-11-28)22-17-9-8-16(20(25)21(17)26-23(30)27-22)15-6-2-4-14-5-3-7-18(24)19(14)15/h2-9H,10-13H2,1H3,(H,26,27,30)
InChIKeyMZRIDRKMHINYHK-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.29
Rot. Bonds2

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one

7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one (PubChem CID 170368678) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one
PubChem CID170368678
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one
SMILESCN1CCN(c2nc(=O)[nH]c3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)CC1
InChIInChI=1S/C23H20ClFN4O/c1-28-10-12-29(13-11-28)22-17-9-8-16(20(25)21(17)26-23(30)27-22)15-6-2-4-14-5-3-7-18(24)19(14)15/h2-9H,10-13H2,1H3,(H,26,27,30)
InChIKeyMZRIDRKMHINYHK-UHFFFAOYSA-N
XLogP4.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one (CID 170368678) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one is CN1CCN(c2nc(=O)[nH]c3c(F)c(-c4cccc5cccc(Cl)c45)ccc23)CC1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one?
The InChIKey is MZRIDRKMHINYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-28-10-12-29(13-11-28)22-17-9-8-16(20(25)21(17)26-23(30)27-22)15-6-2-4-14-5-3-7-18(24)19(14)15/h2-9H,10-13H2,1H3,(H,26,27,30).
What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one?
7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one has a molecular weight of 422.89 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(4-methylpiperazin-1-yl)-1H-quinazolin-2-one is sourced from PubChem (CID 170368678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).