N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

C17H21N3O3 — CID 138014830

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1noc(C)c1CN(C)C(=O)C1NCCOc2ccccc21
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)23-19-11)10-20(3)17(21)16-13-6-4-5-7-15(13)22-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3
InChIKeyWWKHSDJGRGPTFR-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.97
Rot. Bonds3

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 138014830) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID138014830
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1noc(C)c1CN(C)C(=O)C1NCCOc2ccccc21
InChIInChI=1S/C17H21N3O3/c1-11-14(12(2)23-19-11)10-20(3)17(21)16-13-6-4-5-7-15(13)22-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3
InChIKeyWWKHSDJGRGPTFR-UHFFFAOYSA-N
XLogP1.97
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-chromen-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 51083560
N-methyl-N-(3,3,3-trifluoropropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138009990
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
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
trans-(1R,2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93379121
(2S)-1-benzyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 94665811
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylcyclopent-2-ene-1-carboxamide
CID 79210408
2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
CID 60959336
3-[[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 97065895
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]benzamide
CID 99793286

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 138014830) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is Cc1noc(C)c1CN(C)C(=O)C1NCCOc2ccccc21.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is WWKHSDJGRGPTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-14(12(2)23-19-11)10-20(3)17(21)16-13-6-4-5-7-15(13)22-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 138014830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).