1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C24H22FN5O3S — CID 25270235

IUPAC1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)O1
InChIInChI=1S/C24H22FN5O3S/c25-15-4-3-5-16(14-15)26-21-20-19(8-13-34(20)32)27-22(29-21)30-11-9-24(10-12-30)17-6-1-2-7-18(17)28-23(31)33-24/h1-7,14H,8-13H2,(H,28,31)(H,26,27,29)
InChIKeyOBHMJCQXZRVXIR-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.08
Rot. Bonds3

About 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 25270235) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID25270235
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)O1
InChIInChI=1S/C24H22FN5O3S/c25-15-4-3-5-16(14-15)26-21-20-19(8-13-34(20)32)27-22(29-21)30-11-9-24(10-12-30)17-6-1-2-7-18(17)28-23(31)33-24/h1-7,14H,8-13H2,(H,28,31)(H,26,27,29)
InChIKeyOBHMJCQXZRVXIR-UHFFFAOYSA-N
XLogP4.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 25270235) is 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1Nc2ccccc2C2(CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)O1.
What is the InChIKey of 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is OBHMJCQXZRVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c25-15-4-3-5-16(14-15)26-21-20-19(8-13-34(20)32)27-22(29-21)30-11-9-24(10-12-30)17-6-1-2-7-18(17)28-23(31)33-24/h1-7,14H,8-13H2,(H,28,31)(H,26,27,29).
What are the key properties of 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 479.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 25270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).