3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H21ClFN5O2 — CID 146246189

IUPAC3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2
InChIInChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)
InChIKeyPSYAFMNESHTJGR-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.59
Rot. Bonds3

About 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 146246189) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID146246189
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2
InChIInChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)
InChIKeyPSYAFMNESHTJGR-UHFFFAOYSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 146246189) is 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2.
What is the InChIKey of 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PSYAFMNESHTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27).
What are the key properties of 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 441.89 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 146246189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).