N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C15H17F2N5O2 — CID 136564580

IUPACN-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC1COc2ccccc2CN1C(=O)Nc1nnn(C)c1C(F)F
InChIInChI=1S/C15H17F2N5O2/c1-9-8-24-11-6-4-3-5-10(11)7-22(9)15(23)18-14-12(13(16)17)21(2)20-19-14/h3-6,9,13H,7-8H2,1-2H3,(H,18,23)
InChIKeyNFPRNDFOTSWZEI-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.57
Rot. Bonds2

About N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 136564580) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID136564580
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC NameN-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC1COc2ccccc2CN1C(=O)Nc1nnn(C)c1C(F)F
InChIInChI=1S/C15H17F2N5O2/c1-9-8-24-11-6-4-3-5-10(11)7-22(9)15(23)18-14-12(13(16)17)21(2)20-19-14/h3-6,9,13H,7-8H2,1-2H3,(H,18,23)
InChIKeyNFPRNDFOTSWZEI-UHFFFAOYSA-N
XLogP2.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(difluoromethyl)cyclopentyl]-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 126808107
N-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 127809455
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(thiadiazol-4-yl)methanone
CID 136522412
(2R)-1-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 125140997
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 125138627
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
N-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]pyridine-2-carboxamide
CID 167757239
2-(6-methoxy-2-pyridinyl)-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 136541072
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
N,N-diethyl-4-methyl-3-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzenesulfonamide
CID 75453686

Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 136564580) is N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC1COc2ccccc2CN1C(=O)Nc1nnn(C)c1C(F)F.
What is the InChIKey of N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is NFPRNDFOTSWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c1-9-8-24-11-6-4-3-5-10(11)7-22(9)15(23)18-14-12(13(16)17)21(2)20-19-14/h3-6,9,13H,7-8H2,1-2H3,(H,18,23).
What are the key properties of N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 136564580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).