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

C20H28F6N4O5 — CID 155853329

IUPAC4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCOCC1)CCN(CC1CC1)CC2
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)12-18-4-3-16-17-11-15(20(16)6-5-18)13-19-7-9-21-10-8-19;2*3-2(4,5)1(6)7/h11,14H,1-10,12-13H2;2*(H,6,7)
InChIKeyMGRPTNXCIIVSDI-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.25
Rot. Bonds4

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

4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853329) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853329
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC Name4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCOCC1)CCN(CC1CC1)CC2
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)12-18-4-3-16-17-11-15(20(16)6-5-18)13-19-7-9-21-10-8-19;2*3-2(4,5)1(6)7/h11,14H,1-10,12-13H2;2*(H,6,7)
InChIKeyMGRPTNXCIIVSDI-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
CID 97467064
N-cyclopropyl-3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744887
2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744894
[3-(Morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744895
Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744896
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118745366
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745772
7-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118745836
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745920
N-ethyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746022
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
(3,3-Difluorocyclobutyl)-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone
CID 129555784

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155853329) is 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1nc2n(c1CN1CCOCC1)CCN(CC1CC1)CC2.
What is the InChIKey of 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MGRPTNXCIIVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-2-14(1)12-18-4-3-16-17-11-15(20(16)6-5-18)13-19-7-9-21-10-8-19;2*3-2(4,5)1(6)7/h11,14H,1-10,12-13H2;2*(H,6,7).
What are the key properties of 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).