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

C17H20F2N4O2 — CID 167974069

IUPACN-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)cc1C(F)F
InChIInChI=1S/C17H20F2N4O2/c1-17(2)10-23(9-11-6-4-5-7-13(11)25-17)16(24)20-14-8-12(15(18)19)22(3)21-14/h4-8,15H,9-10H2,1-3H3,(H,20,21,24)
InChIKeyOHWWXHNBRFMLTJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.56
Rot. Bonds2

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

N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 167974069) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID167974069
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC NameN-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCn1nc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)cc1C(F)F
InChIInChI=1S/C17H20F2N4O2/c1-17(2)10-23(9-11-6-4-5-7-13(11)25-17)16(24)20-14-8-12(15(18)19)22(3)21-14/h4-8,15H,9-10H2,1-3H3,(H,20,21,24)
InChIKeyOHWWXHNBRFMLTJ-UHFFFAOYSA-N
XLogP3.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 167974069) is N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is Cn1nc(NC(=O)N2Cc3ccccc3OC(C)(C)C2)cc1C(F)F.
What is the InChIKey of N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is OHWWXHNBRFMLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-17(2)10-23(9-11-6-4-5-7-13(11)25-17)16(24)20-14-8-12(15(18)19)22(3)21-14/h4-8,15H,9-10H2,1-3H3,(H,20,21,24).
What are the key properties of N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 167974069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).