(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C25H29FN4O2 — CID 90219582

IUPAC(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-14-5-6-18(21(26)9-14)20-11-23-22(10-19(20)17-7-8-29(4)12-15(17)2)30-16(3)25(31)28-27-24(30)13-32-23/h5-6,9-11,15-17H,7-8,12-13H2,1-4H3,(H,28,31)/t15-,16+,17+/m0/s1
InChIKeyOLHCDKCSCFZGGI-GVDBMIGSSA-N
MW436.53 g/mol
LogP3.89
Rot. Bonds2

About (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90219582) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90219582
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-14-5-6-18(21(26)9-14)20-11-23-22(10-19(20)17-7-8-29(4)12-15(17)2)30-16(3)25(31)28-27-24(30)13-32-23/h5-6,9-11,15-17H,7-8,12-13H2,1-4H3,(H,28,31)/t15-,16+,17+/m0/s1
InChIKeyOLHCDKCSCFZGGI-GVDBMIGSSA-N
XLogP3.89
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90219582) is (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is Cc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1.
What is the InChIKey of (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is OLHCDKCSCFZGGI-GVDBMIGSSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-14-5-6-18(21(26)9-14)20-11-23-22(10-19(20)17-7-8-29(4)12-15(17)2)30-16(3)25(31)28-27-24(30)13-32-23/h5-6,9-11,15-17H,7-8,12-13H2,1-4H3,(H,28,31)/t15-,16+,17+/m0/s1.
What are the key properties of (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 436.53 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90219582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).