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

C16H17ClN4O2 — CID 166308323

IUPACN-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cnc(Cl)cn2)Cc2ccccc2O1
InChIInChI=1S/C16H17ClN4O2/c1-16(2)10-21(9-11-5-3-4-6-12(11)23-16)15(22)20-14-8-18-13(17)7-19-14/h3-8H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyHKMBVMCKDXUTJC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.34
Rot. Bonds1

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

N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166308323) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166308323
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cnc(Cl)cn2)Cc2ccccc2O1
InChIInChI=1S/C16H17ClN4O2/c1-16(2)10-21(9-11-5-3-4-6-12(11)23-16)15(22)20-14-8-18-13(17)7-19-14/h3-8H,9-10H2,1-2H3,(H,19,20,22)
InChIKeyHKMBVMCKDXUTJC-UHFFFAOYSA-N
XLogP3.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166251302
2,2-dimethyl-N-(2-methylpyrazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166209547
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167974069
2,2-dimethyl-N-(2-methyltetrazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154770494
N-(2-ethyltriazol-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-carboxamide
CID 166281345
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
8-methoxy-2,2-dimethyl-N-pyrazolo[1,5-a]pyridin-2-yl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238247
8-methoxy-2,2-dimethyl-N-(1,2,5-thiadiazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167777535
N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166383947
2,2-dimethyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 154838768
5-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)pyrazine-2-carboxylic acid
CID 122057527
8-methoxy-N-(2-methoxy-3-pyridinyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238182

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166308323) is N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is CC1(C)CN(C(=O)Nc2cnc(Cl)cn2)Cc2ccccc2O1.
What is the InChIKey of N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is HKMBVMCKDXUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-16(2)10-21(9-11-5-3-4-6-12(11)23-16)15(22)20-14-8-18-13(17)7-19-14/h3-8H,9-10H2,1-2H3,(H,19,20,22).
What are the key properties of N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrazin-2-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166308323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).