1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

C23H30F6N4O6 — CID 155836587

IUPAC1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)Cc1cnc2n1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.2C2HF3O2/c1-21(15-18-3-2-10-25-18)14-17-13-20-19-4-7-22(8-9-23(17)19)16-5-11-24-12-6-16;2*3-2(4,5)1(6)7/h2-3,10,13,16H,4-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyRBKFHUMZVOUQOL-UHFFFAOYSA-N
MW572.50 g/mol
LogP3.41
Rot. Bonds5

About 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)

1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836587) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836587
Molecular FormulaC23H30F6N4O6
Molecular Weight572.50 g/mol
Exact Mass572.21
IUPAC Name1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)Cc1cnc2n1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.2C2HF3O2/c1-21(15-18-3-2-10-25-18)14-17-13-20-19-4-7-22(8-9-23(17)19)16-5-11-24-12-6-16;2*3-2(4,5)1(6)7/h2-3,10,13,16H,4-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyRBKFHUMZVOUQOL-UHFFFAOYSA-N
XLogP3.41
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(furan-2-yl)-N-methyl-N-[(7-methylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 118742578
1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746724
N-methyl-N-[[7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-pyridin-3-ylmethanamine
CID 98820820
1-[3-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-(1-methylpyrazol-3-yl)ethanone
CID 131680226
N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743683
N-ethyl-N-methyl-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155857079
N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(oxan-4-yl)piperidine-4-carboxamide
CID 74234608
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
7-(furan-2-ylmethyl)-8-methyl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155829245
N,N-bis(furan-2-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 74247687
N-(furan-2-ylmethyl)-2,2-dimethyl-N-(oxan-4-yl)propanamide
CID 121131278
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155836587) is 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)Cc1cnc2n1CCN(C1CCOCC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RBKFHUMZVOUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2C2HF3O2/c1-21(15-18-3-2-10-25-18)14-17-13-20-19-4-7-22(8-9-23(17)19)16-5-11-24-12-6-16;2*3-2(4,5)1(6)7/h2-3,10,13,16H,4-9,11-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid)?
1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-methyl-N-[[7-(oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).