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

C17H22N4O2 — CID 138014959

IUPACN-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)C1NCCOc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-11-14(12(2)21(3)20-11)10-19-17(22)16-13-6-4-5-7-15(13)23-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3,(H,19,22)
InChIKeyIXBCBSWBOCJVEG-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.38
Rot. Bonds3

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

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (PubChem CID 138014959) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
PubChem CID138014959
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
SMILESCc1nn(C)c(C)c1CNC(=O)C1NCCOc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-11-14(12(2)21(3)20-11)10-19-17(22)16-13-6-4-5-7-15(13)23-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3,(H,19,22)
InChIKeyIXBCBSWBOCJVEG-UHFFFAOYSA-N
XLogP1.38
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
N-[(3-methyl-1,2-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138011518
(5R)-N-tert-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 97033005
3-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 102779685
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 79236153
(2S)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119725181
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138014830
3-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 104524257
1-(6-ethoxy-3,4-dihydro-2H-chromen-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 126780314
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119691735
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51428115

Frequently Asked Questions

What is the IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide (CID 138014959) is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is Cc1nn(C)c(C)c1CNC(=O)C1NCCOc2ccccc21.
What is the InChIKey of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
The InChIKey is IXBCBSWBOCJVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-14(12(2)21(3)20-11)10-19-17(22)16-13-6-4-5-7-15(13)23-9-8-18-16/h4-7,16,18H,8-10H2,1-3H3,(H,19,22).
What are the key properties of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide?
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 138014959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).