N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

C19H15F2N3O2 — CID 51347752

IUPACN-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILESCN(C(=O)c1cc2n(n1)-c1ccccc1OCC2)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O2/c1-23(16-7-6-12(20)10-14(16)21)19(25)15-11-13-8-9-26-18-5-3-2-4-17(18)24(13)22-15/h2-7,10-11H,8-9H2,1H3
InChIKeyIAMBUFYORDGERD-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.36
Rot. Bonds2

About N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide

N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (PubChem CID 51347752) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
PubChem CID51347752
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC NameN-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
SMILESCN(C(=O)c1cc2n(n1)-c1ccccc1OCC2)c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N3O2/c1-23(16-7-6-12(20)10-14(16)21)19(25)15-11-13-8-9-26-18-5-3-2-4-17(18)24(13)22-15/h2-7,10-11H,8-9H2,1H3
InChIKeyIAMBUFYORDGERD-UHFFFAOYSA-N
XLogP3.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide (CID 51347752) is N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is CN(C(=O)c1cc2n(n1)-c1ccccc1OCC2)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
The InChIKey is IAMBUFYORDGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c1-23(16-7-6-12(20)10-14(16)21)19(25)15-11-13-8-9-26-18-5-3-2-4-17(18)24(13)22-15/h2-7,10-11H,8-9H2,1H3.
What are the key properties of N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide?
N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-methyl-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide is sourced from PubChem (CID 51347752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).