2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one

C23H23F3N4O3 — CID 154994199

IUPAC2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@@H](C(F)(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C23H23F3N4O3/c1-28-12-15-9-17(4-5-18(15)22(28)32)30-7-8-33-19-10-14(11-27-20(19)30)21(31)29-6-2-3-16(13-29)23(24,25)26/h4-5,9-11,16H,2-3,6-8,12-13H2,1H3/t16-/m1/s1
InChIKeyZRHROZCSCNTDAB-MRXNPFEDSA-N
MW460.46 g/mol
LogP3.61
Rot. Bonds2

About 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one

2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one (PubChem CID 154994199) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one
PubChem CID154994199
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@@H](C(F)(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C23H23F3N4O3/c1-28-12-15-9-17(4-5-18(15)22(28)32)30-7-8-33-19-10-14(11-27-20(19)30)21(31)29-6-2-3-16(13-29)23(24,25)26/h4-5,9-11,16H,2-3,6-8,12-13H2,1H3/t16-/m1/s1
InChIKeyZRHROZCSCNTDAB-MRXNPFEDSA-N
XLogP3.61
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one (CID 154994199) is 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one is CN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@@H](C(F)(F)F)C5)cnc43)ccc2C1=O.
What is the InChIKey of 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one?
The InChIKey is ZRHROZCSCNTDAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-28-12-15-9-17(4-5-18(15)22(28)32)30-7-8-33-19-10-14(11-27-20(19)30)21(31)29-6-2-3-16(13-29)23(24,25)26/h4-5,9-11,16H,2-3,6-8,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one?
2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one has a molecular weight of 460.46 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 154994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).