4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6 — CID 155827597

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(C)CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.2C2HF3O2/c1-13-3-5-15-11-21(8-7-20(2)18(15)19-13)10-14-4-6-16-17(9-14)23-12-22-16;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-12H2,1-2H3;2*(H,6,7)
InChIKeyMRHTZEFCGXMBSU-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.84
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827597) has the molecular formula C22H23F6N3O6 and a molecular weight of 539.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827597
Molecular FormulaC22H23F6N3O6
Molecular Weight539.43 g/mol
Exact Mass539.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(C)CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.2C2HF3O2/c1-13-3-5-15-11-21(8-7-20(2)18(15)19-13)10-14-4-6-16-17(9-14)23-12-22-16;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-12H2,1-2H3;2*(H,6,7)
InChIKeyMRHTZEFCGXMBSU-UHFFFAOYSA-N
XLogP3.84
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839614
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844851
5-(1,3-benzodioxol-5-ylmethyl)-N,N,1-trimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851898
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155833070
2-[4-[4-[[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 46891657
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 110648913
4-[(5-ethylfuran-2-yl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746945

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155827597) is 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(C)CCN(Cc1ccc3c(c1)OCO3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MRHTZEFCGXMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.2C2HF3O2/c1-13-3-5-15-11-21(8-7-20(2)18(15)19-13)10-14-4-6-16-17(9-14)23-12-22-16;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-12H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).