3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide

C27H28F2N6O2 — CID 54673791

IUPAC3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide
SMILESCC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(C(=O)N(C)C)cc5F)ccc(F)c34)CC2)n1
InChIInChI=1S/C27H28F2N6O2/c1-15(2)24-32-26(37-33-24)16-9-11-35(12-10-16)25-22-20(28)8-7-19(23(22)30-14-31-25)18-6-5-17(13-21(18)29)27(36)34(3)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyLDRLJWQSQMFSHS-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.17
Rot. Bonds5

About 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide

3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide (PubChem CID 54673791) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide
PubChem CID54673791
Molecular FormulaC27H28F2N6O2
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide
SMILESCC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(C(=O)N(C)C)cc5F)ccc(F)c34)CC2)n1
InChIInChI=1S/C27H28F2N6O2/c1-15(2)24-32-26(37-33-24)16-9-11-35(12-10-16)25-22-20(28)8-7-19(23(22)30-14-31-25)18-6-5-17(13-21(18)29)27(36)34(3)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyLDRLJWQSQMFSHS-UHFFFAOYSA-N
XLogP5.17
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide (CID 54673791) is 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide is CC(C)c1noc(C2CCN(c3ncnc4c(-c5ccc(C(=O)N(C)C)cc5F)ccc(F)c34)CC2)n1.
What is the InChIKey of 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is LDRLJWQSQMFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-15(2)24-32-26(37-33-24)16-9-11-35(12-10-16)25-22-20(28)8-7-19(23(22)30-14-31-25)18-6-5-17(13-21(18)29)27(36)34(3)4/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide?
3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 506.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-fluoro-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]quinazolin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 54673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).