7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C22H21ClFN5O2 — CID 146246155

IUPAC7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCC(C)N1CC2(CN(c3ccc4ncnc(Nc5cccc(Cl)c5F)c4c3)C(=O)O2)C1
InChIInChI=1S/C22H21ClFN5O2/c1-13(2)28-9-22(10-28)11-29(21(30)31-22)14-6-7-17-15(8-14)20(26-12-25-17)27-18-5-3-4-16(23)19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,25,26,27)
InChIKeyPTUDWZSHNAKRSN-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.59
Rot. Bonds4

About 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 146246155) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID146246155
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCC(C)N1CC2(CN(c3ccc4ncnc(Nc5cccc(Cl)c5F)c4c3)C(=O)O2)C1
InChIInChI=1S/C22H21ClFN5O2/c1-13(2)28-9-22(10-28)11-29(21(30)31-22)14-6-7-17-15(8-14)20(26-12-25-17)27-18-5-3-4-16(23)19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,25,26,27)
InChIKeyPTUDWZSHNAKRSN-UHFFFAOYSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 146246155) is 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is CC(C)N1CC2(CN(c3ccc4ncnc(Nc5cccc(Cl)c5F)c4c3)C(=O)O2)C1.
What is the InChIKey of 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is PTUDWZSHNAKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-13(2)28-9-22(10-28)11-29(21(30)31-22)14-6-7-17-15(8-14)20(26-12-25-17)27-18-5-3-4-16(23)19(18)24/h3-8,12-13H,9-11H2,1-2H3,(H,25,26,27).
What are the key properties of 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 441.89 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-2-propan-2-yl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146246155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).