[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone

C21H20F3N3O2 — CID 167977630

IUPAC[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
SMILESCN(C)CC1CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]2)c2ccccc2O1
InChIInChI=1S/C21H20F3N3O2/c1-26(2)11-15-12-27(18-5-3-4-6-19(18)29-15)20(28)17-9-13-7-8-14(21(22,23)24)10-16(13)25-17/h3-10,15,25H,11-12H2,1-2H3
InChIKeyZLOQPGBIEIHDSL-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.16
Rot. Bonds3

About [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone

[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone (PubChem CID 167977630) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
PubChem CID167977630
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone
SMILESCN(C)CC1CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]2)c2ccccc2O1
InChIInChI=1S/C21H20F3N3O2/c1-26(2)11-15-12-27(18-5-3-4-6-19(18)29-15)20(28)17-9-13-7-8-14(21(22,23)24)10-16(13)25-17/h3-10,15,25H,11-12H2,1-2H3
InChIKeyZLOQPGBIEIHDSL-UHFFFAOYSA-N
XLogP4.16
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone (CID 167977630) is [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone is CN(C)CC1CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]2)c2ccccc2O1.
What is the InChIKey of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone?
The InChIKey is ZLOQPGBIEIHDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-26(2)11-15-12-27(18-5-3-4-6-19(18)29-15)20(28)17-9-13-7-8-14(21(22,23)24)10-16(13)25-17/h3-10,15,25H,11-12H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone?
[2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone has a molecular weight of 403.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[6-(trifluoromethyl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 167977630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).