5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide

C19H17F3N4O3 — CID 145407982

IUPAC5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide
SMILESCN1C(=O)CCOc2ccccc21.NC(=O)c1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C10H11NO2.C9H6F3N3O/c1-11-8-4-2-3-5-9(8)13-7-6-10(11)12;10-9(11,12)4-1-2-6-5(3-4)7(8(13)16)15-14-6/h2-5H,6-7H2,1H3;1-3H,(H2,13,16)(H,14,15)
InChIKeyWUDCIIPAVVLVMQ-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.11
Rot. Bonds1

About 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide

5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide (PubChem CID 145407982) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide
PubChem CID145407982
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide
SMILESCN1C(=O)CCOc2ccccc21.NC(=O)c1n[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C10H11NO2.C9H6F3N3O/c1-11-8-4-2-3-5-9(8)13-7-6-10(11)12;10-9(11,12)4-1-2-6-5(3-4)7(8(13)16)15-14-6/h2-5H,6-7H2,1H3;1-3H,(H2,13,16)(H,14,15)
InChIKeyWUDCIIPAVVLVMQ-UHFFFAOYSA-N
XLogP3.11
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide (CID 145407982) is 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide is CN1C(=O)CCOc2ccccc21.NC(=O)c1n[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide?
The InChIKey is WUDCIIPAVVLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C9H6F3N3O/c1-11-8-4-2-3-5-9(8)13-7-6-10(11)12;10-9(11,12)4-1-2-6-5(3-4)7(8(13)16)15-14-6/h2-5H,6-7H2,1H3;1-3H,(H2,13,16)(H,14,15).
What are the key properties of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide?
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 145407982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).