N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide

C20H23FN4O2 — CID 121358844

IUPACN-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
SMILESCCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C20H23FN4O2/c1-5-22-18(26)15-10-25(19(27)13-6-8-14(21)9-7-13)11-20(3,4)16-12(2)23-24-17(15)16/h6-10H,5,11H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyXUBOLNJHCBJOLG-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.77
Rot. Bonds3

About N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide

N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide (PubChem CID 121358844) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
PubChem CID121358844
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC NameN-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
SMILESCCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C20H23FN4O2/c1-5-22-18(26)15-10-25(19(27)13-6-8-14(21)9-7-13)11-20(3,4)16-12(2)23-24-17(15)16/h6-10H,5,11H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyXUBOLNJHCBJOLG-UHFFFAOYSA-N
XLogP2.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide with MolForge

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Related Compounds

6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
CID 121358874
(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone
CID 145087395
propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121358881
6-(4-fluorobenzoyl)-4,4-dimethyl-N-propan-2-yl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxamide
CID 121358827
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640550
ethyl 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
CID 160570003
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
N-ethyl-3-methyl-2H-indazole-5-carboxamide
CID 58243589

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The IUPAC name of N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide (CID 121358844) is N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide.
What is the SMILES notation for N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The canonical SMILES for N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide is CCNC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1n[nH]c2C.
What is the InChIKey of N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
The InChIKey is XUBOLNJHCBJOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-5-22-18(26)15-10-25(19(27)13-6-8-14(21)9-7-13)11-20(3,4)16-12(2)23-24-17(15)16/h6-10H,5,11H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide?
N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(4-fluorobenzoyl)-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide is sourced from PubChem (CID 121358844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).