ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

C28H33F6N3O8 — CID 155865285

IUPACethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O4.2C2HF3O2/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2;2*3-2(4,5)1(6)7/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3;2*(H,6,7)
InChIKeyHBDOGKUWKUQARJ-UHFFFAOYSA-N
MW653.57 g/mol
LogP3.68
Rot. Bonds5

About ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155865285) has the molecular formula C28H33F6N3O8 and a molecular weight of 653.57 g/mol. Its IUPAC name is ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155865285
Molecular FormulaC28H33F6N3O8
Molecular Weight653.57 g/mol
Exact Mass653.22
IUPAC Nameethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O4.2C2HF3O2/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2;2*3-2(4,5)1(6)7/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3;2*(H,6,7)
InChIKeyHBDOGKUWKUQARJ-UHFFFAOYSA-N
XLogP3.68
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
CID 131680325
(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 97459480
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
(7R,10aR)-9-acetyl-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 124520392
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 1-[2-(furan-2-ylmethylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2414801
1-(furan-2-ylmethyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 126476688
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
[4-(furan-2-ylmethylsulfanylmethyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 71801058
N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 46538728
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
ethyl (3aS,8aR)-5-(furan-2-ylmethyl)-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021611

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155865285) is ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)C1CN(Cc2ccco2)CC2CN(C(=O)c3ccccc3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HBDOGKUWKUQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.2C2HF3O2/c1-3-30-24(29)19-13-25(17-21-8-6-12-31-21)15-20-16-27(11-10-26(20)14-19)23(28)22-9-5-4-7-18(22)2;2*3-2(4,5)1(6)7/h4-9,12,19-20H,3,10-11,13-17H2,1-2H3;2*(H,6,7).
What are the key properties of ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155865285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).