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

C21H28F6N4O5 — CID 155844822

IUPACN-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)Cc1cnc2n1CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-3-19(4-2)13-16-11-18-17-5-7-20(8-9-21(16)17)12-15-6-10-22-14-15;2*3-2(4,5)1(6)7/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3;2*(H,6,7)
InChIKeyWOCUWKPKMVQQAV-UHFFFAOYSA-N
MW530.47 g/mol
LogP3.64
Rot. Bonds6

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

N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844822) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844822
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC NameN-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)Cc1cnc2n1CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-3-19(4-2)13-16-11-18-17-5-7-20(8-9-21(16)17)12-15-6-10-22-14-15;2*3-2(4,5)1(6)7/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3;2*(H,6,7)
InChIKeyWOCUWKPKMVQQAV-UHFFFAOYSA-N
XLogP3.64
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155844822) is N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)Cc1cnc2n1CCN(Cc1ccoc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WOCUWKPKMVQQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-3-19(4-2)13-16-11-18-17-5-7-20(8-9-21(16)17)12-15-6-10-22-14-15;2*3-2(4,5)1(6)7/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).