6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide

C20H22F2N4O2 — CID 121358874

IUPAC6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
SMILESCc1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)N(C)C
InChIInChI=1S/C20H22F2N4O2/c1-11-16-17(24-23-11)13(19(28)25(4)5)9-26(10-20(16,2)3)18(27)12-6-7-14(21)15(22)8-12/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyNDYMSZSUKLPZRQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.86
Rot. Bonds2

About 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide

6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide (PubChem CID 121358874) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
PubChem CID121358874
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
SMILESCc1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)N(C)C
InChIInChI=1S/C20H22F2N4O2/c1-11-16-17(24-23-11)13(19(28)25(4)5)9-26(10-20(16,2)3)18(27)12-6-7-14(21)15(22)8-12/h6-9H,10H2,1-5H3,(H,23,24)
InChIKeyNDYMSZSUKLPZRQ-UHFFFAOYSA-N
XLogP2.86
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The IUPAC name of 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide (CID 121358874) is 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The canonical SMILES for 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide is Cc1[nH]nc2c1C(C)(C)CN(C(=O)c1ccc(F)c(F)c1)C=C2C(=O)N(C)C.
What is the InChIKey of 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The InChIKey is NDYMSZSUKLPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-11-16-17(24-23-11)13(19(28)25(4)5)9-26(10-20(16,2)3)18(27)12-6-7-14(21)15(22)8-12/h6-9H,10H2,1-5H3,(H,23,24).
What are the key properties of 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide is sourced from PubChem (CID 121358874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).