N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C21H26F3N3O2 — CID 167378525

IUPACN-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)N1CCOCc2c1ccnc2C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H26F3N3O2/c1-14(2)27-11-12-29-13-15-16(25-10-6-17(15)27)5-7-19(3,4)26-18(28)20(8-9-20)21(22,23)24/h6,10,14H,8-9,11-13H2,1-4H3,(H,26,28)
InChIKeyNTGSHPZIMFLMSL-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.42
Rot. Bonds3

About N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 167378525) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID167378525
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)N1CCOCc2c1ccnc2C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C21H26F3N3O2/c1-14(2)27-11-12-29-13-15-16(25-10-6-17(15)27)5-7-19(3,4)26-18(28)20(8-9-20)21(22,23)24/h6,10,14H,8-9,11-13H2,1-4H3,(H,26,28)
InChIKeyNTGSHPZIMFLMSL-UHFFFAOYSA-N
XLogP3.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 167378525) is N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)N1CCOCc2c1ccnc2C#CC(C)(C)NC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NTGSHPZIMFLMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-14(2)27-11-12-29-13-15-16(25-10-6-17(15)27)5-7-19(3,4)26-18(28)20(8-9-20)21(22,23)24/h6,10,14H,8-9,11-13H2,1-4H3,(H,26,28).
What are the key properties of N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167378525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).