3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one

C22H24ClFN4O3 — CID 159071549

IUPAC3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCOc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1CCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O3/c1-30-21-13-20-17(11-15(21)3-2-6-27-7-9-31-10-8-27)22(29)28(14-25-20)26-16-4-5-19(24)18(23)12-16/h4-5,11-14,26H,2-3,6-10H2,1H3
InChIKeyJZSCQLAXTALGFZ-UHFFFAOYSA-N
MW446.91 g/mol
LogP3.34
Rot. Bonds7

About 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one

3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one (PubChem CID 159071549) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one
PubChem CID159071549
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Name3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCOc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1CCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O3/c1-30-21-13-20-17(11-15(21)3-2-6-27-7-9-31-10-8-27)22(29)28(14-25-20)26-16-4-5-19(24)18(23)12-16/h4-5,11-14,26H,2-3,6-10H2,1H3
InChIKeyJZSCQLAXTALGFZ-UHFFFAOYSA-N
XLogP3.34
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one
CID 141357164
7-chloro-6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178097086
7-chloro-6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178097568
7-chloro-6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178098282
7-chloro-6-[1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178098349
7-chloro-6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178097432
7-chloro-6-[(1S)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy]ethyl]-2-methyl-3H-quinazolin-4-one
CID 178098297

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one (CID 159071549) is 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one is COc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1CCCN1CCOCC1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The InChIKey is JZSCQLAXTALGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-30-21-13-20-17(11-15(21)3-2-6-27-7-9-31-10-8-27)22(29)28(14-25-20)26-16-4-5-19(24)18(23)12-16/h4-5,11-14,26H,2-3,6-10H2,1H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one?
3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one has a molecular weight of 446.91 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 159071549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).