4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 118746953

IUPAC4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CC1)CC(CN1CCOCC1)C2
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)9-19-11-15(10-18-5-7-21-8-6-18)12-20-4-3-17-16(20)13-19;2*3-2(4,5)1(6)7/h3-4,14-15H,1-2,5-13H2;2*(H,6,7)
InChIKeyQRRFIMRKHVRITH-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.32
Rot. Bonds4

About 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746953) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746953
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CC1)CC(CN1CCOCC1)C2
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)9-19-11-15(10-18-5-7-21-8-6-18)12-20-4-3-17-16(20)13-19;2*3-2(4,5)1(6)7/h3-4,14-15H,1-2,5-13H2;2*(H,6,7)
InChIKeyQRRFIMRKHVRITH-UHFFFAOYSA-N
XLogP2.32
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118746953) is 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CC1)CC(CN1CCOCC1)C2.
What is the InChIKey of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QRRFIMRKHVRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)9-19-11-15(10-18-5-7-21-8-6-18)12-20-4-3-17-16(20)13-19;2*3-2(4,5)1(6)7/h3-4,14-15H,1-2,5-13H2;2*(H,6,7).
What are the key properties of 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).