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

C16H19ClN4O2 — CID 166251302

IUPACN-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1cc(Cl)c(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1
InChIInChI=1S/C16H19ClN4O2/c1-16(2)10-21(8-11-6-4-5-7-13(11)23-16)15(22)18-14-12(17)9-20(3)19-14/h4-7,9H,8,10H2,1-3H3,(H,18,19,22)
InChIKeyOOSPIEDXTKPBQH-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.28
Rot. Bonds1

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

N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166251302) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166251302
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC NameN-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1cc(Cl)c(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1
InChIInChI=1S/C16H19ClN4O2/c1-16(2)10-21(8-11-6-4-5-7-13(11)23-16)15(22)18-14-12(17)9-20(3)19-14/h4-7,9H,8,10H2,1-3H3,(H,18,19,22)
InChIKeyOOSPIEDXTKPBQH-UHFFFAOYSA-N
XLogP3.28
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166251302) is N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is Cn1cc(Cl)c(NC(=O)N2Cc3ccccc3OC(C)(C)C2)n1.
What is the InChIKey of N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is OOSPIEDXTKPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-16(2)10-21(8-11-6-4-5-7-13(11)23-16)15(22)18-14-12(17)9-20(3)19-14/h4-7,9H,8,10H2,1-3H3,(H,18,19,22).
What are the key properties of N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 334.81 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methylpyrazol-3-yl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166251302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).