4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O6 — CID 118746780

IUPAC4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1Cc2nccn2CC(CN2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-14-17(15(2)25-20-14)12-22-10-16(9-21-5-7-24-8-6-21)11-23-4-3-19-18(23)13-22;2*3-2(4,5)1(6)7/h3-4,16H,5-13H2,1-2H3;2*(H,6,7)
InChIKeyASRSZAJJYYAKJT-UHFFFAOYSA-N
MW573.49 g/mol
LogP2.72
Rot. Bonds4

About 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746780) has the molecular formula C22H29F6N5O6 and a molecular weight of 573.49 g/mol. Its IUPAC name is 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746780
Molecular FormulaC22H29F6N5O6
Molecular Weight573.49 g/mol
Exact Mass573.20
IUPAC Name4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1Cc2nccn2CC(CN2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.2C2HF3O2/c1-14-17(15(2)25-20-14)12-22-10-16(9-21-5-7-24-8-6-21)11-23-4-3-19-18(23)13-22;2*3-2(4,5)1(6)7/h3-4,16H,5-13H2,1-2H3;2*(H,6,7)
InChIKeyASRSZAJJYYAKJT-UHFFFAOYSA-N
XLogP2.72
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118746780) is 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1Cc2nccn2CC(CN2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ASRSZAJJYYAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.2C2HF3O2/c1-14-17(15(2)25-20-14)12-22-10-16(9-21-5-7-24-8-6-21)11-23-4-3-19-18(23)13-22;2*3-2(4,5)1(6)7/h3-4,16H,5-13H2,1-2H3;2*(H,6,7).
What are the key properties of 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 573.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 118746780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).