3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C22H22FN3O3 — CID 154993983

IUPAC3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCC1(F)CCN(C(=O)c2cnc3c(c2)OCCN3c2ccc3c(c2)CC3=O)CC1
InChIInChI=1S/C22H22FN3O3/c1-22(23)4-6-25(7-5-22)21(28)15-12-19-20(24-13-15)26(8-9-29-19)16-2-3-17-14(10-16)11-18(17)27/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyRCBBCPGVUWBUKS-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.32
Rot. Bonds2

About 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 154993983) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID154993983
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCC1(F)CCN(C(=O)c2cnc3c(c2)OCCN3c2ccc3c(c2)CC3=O)CC1
InChIInChI=1S/C22H22FN3O3/c1-22(23)4-6-25(7-5-22)21(28)15-12-19-20(24-13-15)26(8-9-29-19)16-2-3-17-14(10-16)11-18(17)27/h2-3,10,12-13H,4-9,11H2,1H3
InChIKeyRCBBCPGVUWBUKS-UHFFFAOYSA-N
XLogP3.32
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 154993983) is 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is CC1(F)CCN(C(=O)c2cnc3c(c2)OCCN3c2ccc3c(c2)CC3=O)CC1.
What is the InChIKey of 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is RCBBCPGVUWBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(23)4-6-25(7-5-22)21(28)15-12-19-20(24-13-15)26(8-9-29-19)16-2-3-17-14(10-16)11-18(17)27/h2-3,10,12-13H,4-9,11H2,1H3.
What are the key properties of 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 395.43 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 154993983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).