propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate

C24H30FN3O3 — CID 159943161

IUPACpropan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)c2c(n[nH]c2C)C(C)(C)CN1C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C24H30FN3O3/c1-8-18-20(23(30)31-13(2)3)19-15(5)26-27-21(19)24(6,7)12-28(18)22(29)16-9-10-17(25)14(4)11-16/h9-11,13H,8,12H2,1-7H3,(H,26,27)
InChIKeyKVLPGKPRXZMVEA-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.67
Rot. Bonds4

About propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate

propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate (PubChem CID 159943161) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate
PubChem CID159943161
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Namepropan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)c2c(n[nH]c2C)C(C)(C)CN1C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C24H30FN3O3/c1-8-18-20(23(30)31-13(2)3)19-15(5)26-27-21(19)24(6,7)12-28(18)22(29)16-9-10-17(25)14(4)11-16/h9-11,13H,8,12H2,1-7H3,(H,26,27)
InChIKeyKVLPGKPRXZMVEA-UHFFFAOYSA-N
XLogP4.67
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
CID 160570003
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159747586
(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-(4-fluoro-3-methylbenzoyl)-1,2,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159258001
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121350826
propan-2-yl 11-(3,4-difluorobenzoyl)-5,13,13-trimethyl-3,4,5,7,11-pentazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxylate
CID 137250430
propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
CID 121439467
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
CID 121358874
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
propan-2-yl 11-(3,4-difluorobenzoyl)-13,13-dimethyl-5-(trifluoromethyl)-3-oxa-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4,9-tetraene-9-carboxylate
CID 155203695

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate?
The IUPAC name of propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate (CID 159943161) is propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate?
The canonical SMILES for propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate is CCC1=C(C(=O)OC(C)C)c2c(n[nH]c2C)C(C)(C)CN1C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate?
The InChIKey is KVLPGKPRXZMVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-8-18-20(23(30)31-13(2)3)19-15(5)26-27-21(19)24(6,7)12-28(18)22(29)16-9-10-17(25)14(4)11-16/h9-11,13H,8,12H2,1-7H3,(H,26,27).
What are the key properties of propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate?
propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-ethyl-6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-2,7-dihydropyrazolo[3,4-d]azepine-4-carboxylate is sourced from PubChem (CID 159943161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).