2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C16H20N4O2 — CID 166209547

IUPAC2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nccc1NC(=O)N1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C16H20N4O2/c1-16(2)11-20(10-12-6-4-5-7-13(12)22-16)15(21)18-14-8-9-17-19(14)3/h4-9H,10-11H2,1-3H3,(H,18,21)
InChIKeyDGYGRVLZIJBHLD-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.63
Rot. Bonds1

About 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166209547) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166209547
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nccc1NC(=O)N1Cc2ccccc2OC(C)(C)C1
InChIInChI=1S/C16H20N4O2/c1-16(2)11-20(10-12-6-4-5-7-13(12)22-16)15(21)18-14-8-9-17-19(14)3/h4-9H,10-11H2,1-3H3,(H,18,21)
InChIKeyDGYGRVLZIJBHLD-UHFFFAOYSA-N
XLogP2.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166308323
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154770494
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167974069
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154838768
N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
CID 166281345
2,2-dimethyl-N-(1,4-oxazepan-2-ylmethyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128834459
8-methoxy-N-(2-methoxy-3-pyridinyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238182
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
N-(5-ethyl-1-methylpyrazol-3-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238255
8-methoxy-2,2-dimethyl-N-(1,2-thiazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166252265

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166209547) is 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is Cn1nccc1NC(=O)N1Cc2ccccc2OC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is DGYGRVLZIJBHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2)11-20(10-12-6-4-5-7-13(12)22-16)15(21)18-14-8-9-17-19(14)3/h4-9H,10-11H2,1-3H3,(H,18,21).
What are the key properties of 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166209547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).