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

C16H25F3N4O5S — CID 155826694

IUPACN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h8,12,16H,2-7,9-11H2,1H3;(H,6,7)
InChIKeyNQSDEQUTIGBHCQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP0.46
Rot. Bonds5

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

N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155826694) has the molecular formula C16H25F3N4O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155826694
Molecular FormulaC16H25F3N4O5S
Molecular Weight442.46 g/mol
Exact Mass442.15
IUPAC NameN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O3S.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h8,12,16H,2-7,9-11H2,1H3;(H,6,7)
InChIKeyNQSDEQUTIGBHCQ-UHFFFAOYSA-N
XLogP0.46
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832824
N,N-dimethyl-1-(7-propylsulfonyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155838979
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482
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
N-[[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 131648271
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 131654045
N-[[7-[[(3S)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467173
N-[[7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467174
N-[[7-[(3R)-oxolane-3-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467176
N-[[7-[(3S)-oxolane-3-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467177

Frequently Asked Questions

What is the IUPAC name of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155826694) is N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCc1cnc2n1CCN(CC1CCOC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is NQSDEQUTIGBHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S.C2HF3O2/c1-22(19,20)16-9-13-8-15-14-2-4-17(5-6-18(13)14)10-12-3-7-21-11-12;3-2(4,5)1(6)7/h8,12,16H,2-7,9-11H2,1H3;(H,6,7).
What are the key properties of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.46 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).