N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C14H17F3N2O2 — CID 138009990

IUPACN-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C1NCCOc2ccccc21
InChIInChI=1S/C14H17F3N2O2/c1-19(8-6-14(15,16)17)13(20)12-10-4-2-3-5-11(10)21-9-7-18-12/h2-5,12,18H,6-9H2,1H3
InChIKeyMTKILISOJPWRSI-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.12
Rot. Bonds3

About N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 138009990) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID138009990
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)C1NCCOc2ccccc21
InChIInChI=1S/C14H17F3N2O2/c1-19(8-6-14(15,16)17)13(20)12-10-4-2-3-5-11(10)21-9-7-18-12/h2-5,12,18H,6-9H2,1H3
InChIKeyMTKILISOJPWRSI-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
oxalic acid;5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 52983570
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138011518
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014959
1-(3,4-dihydro-2H-chromen-4-yl)-4,4,4-trifluorobutan-1-ol
CID 65410168
5-hexyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 132547359
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 107493571
N-methyl-N-(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 113498609
1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
CID 165450407
2-(3,4-dihydro-2H-chromen-4-yl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56792165

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 138009990) is N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is CN(CCC(F)(F)F)C(=O)C1NCCOc2ccccc21.
What is the InChIKey of N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is MTKILISOJPWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-19(8-6-14(15,16)17)13(20)12-10-4-2-3-5-11(10)21-9-7-18-12/h2-5,12,18H,6-9H2,1H3.
What are the key properties of N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 138009990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).