(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone

C17H16FN3O3 — CID 146069183

IUPAC(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone
SMILESCOc1ccc(C(=O)N2CC3(C2)OCc2nc(C)ncc23)cc1F
InChIInChI=1S/C17H16FN3O3/c1-10-19-6-12-14(20-10)7-24-17(12)8-21(9-17)16(22)11-3-4-15(23-2)13(18)5-11/h3-6H,7-9H2,1-2H3
InChIKeyLSBKGAXIZMKTEE-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.81
Rot. Bonds2

About (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone

(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone (PubChem CID 146069183) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone
PubChem CID146069183
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone
SMILESCOc1ccc(C(=O)N2CC3(C2)OCc2nc(C)ncc23)cc1F
InChIInChI=1S/C17H16FN3O3/c1-10-19-6-12-14(20-10)7-24-17(12)8-21(9-17)16(22)11-3-4-15(23-2)13(18)5-11/h3-6H,7-9H2,1-2H3
InChIKeyLSBKGAXIZMKTEE-UHFFFAOYSA-N
XLogP1.81
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196614
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815008
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
2-(3-fluoro-4-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809547
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone (CID 146069183) is (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone is COc1ccc(C(=O)N2CC3(C2)OCc2nc(C)ncc23)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone?
The InChIKey is LSBKGAXIZMKTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-10-19-6-12-14(20-10)7-24-17(12)8-21(9-17)16(22)11-3-4-15(23-2)13(18)5-11/h3-6H,7-9H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone?
(3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone has a molecular weight of 329.33 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-(2-methylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)methanone is sourced from PubChem (CID 146069183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).