(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C29H35FN4O3 — CID 90295921

IUPAC(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(CC5CCOCC5)C4)cc3N21
InChIInChI=1S/C29H35FN4O3/c1-18(29(3)16-33(17-29)14-20-8-10-36-11-9-20)22-12-25-26(13-23(22)21-6-4-5-7-24(21)30)37-15-27-31-32-28(35)19(2)34(25)27/h4-7,12-13,18-20H,8-11,14-17H2,1-3H3,(H,32,35)/t18-,19-/m1/s1
InChIKeyULBBAUAWYFEVSW-RTBURBONSA-N
MW506.62 g/mol
LogP4.38
Rot. Bonds5

About (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90295921) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90295921
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(CC5CCOCC5)C4)cc3N21
InChIInChI=1S/C29H35FN4O3/c1-18(29(3)16-33(17-29)14-20-8-10-36-11-9-20)22-12-25-26(13-23(22)21-6-4-5-7-24(21)30)37-15-27-31-32-28(35)19(2)34(25)27/h4-7,12-13,18-20H,8-11,14-17H2,1-3H3,(H,32,35)/t18-,19-/m1/s1
InChIKeyULBBAUAWYFEVSW-RTBURBONSA-N
XLogP4.38
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-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)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90295921) is (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(CC5CCOCC5)C4)cc3N21.
What is the InChIKey of (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ULBBAUAWYFEVSW-RTBURBONSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-18(29(3)16-33(17-29)14-20-8-10-36-11-9-20)22-12-25-26(13-23(22)21-6-4-5-7-24(21)30)37-15-27-31-32-28(35)19(2)34(25)27/h4-7,12-13,18-20H,8-11,14-17H2,1-3H3,(H,32,35)/t18-,19-/m1/s1.
What are the key properties of (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 506.62 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-fluorophenyl)-1-methyl-9-[(1R)-1-[3-methyl-1-(oxan-4-ylmethyl)azetidin-3-yl]ethyl]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90295921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).