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

C15H23F3N4O4S — CID 155832824

IUPACN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(CC1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S.C2HF3O2/c1-20(18,19)15-9-12-8-14-13-4-5-16(6-7-17(12)13)10-11-2-3-11;3-2(4,5)1(6)7/h8,11,15H,2-7,9-10H2,1H3;(H,6,7)
InChIKeyCTJYQZQOPCKHJZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.83
Rot. Bonds5

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

N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155832824) has the molecular formula C15H23F3N4O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[[7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155832824
Molecular FormulaC15H23F3N4O4S
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC NameN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCc1cnc2n1CCN(CC1CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S.C2HF3O2/c1-20(18,19)15-9-12-8-14-13-4-5-16(6-7-17(12)13)10-11-2-3-11;3-2(4,5)1(6)7/h8,11,15H,2-7,9-10H2,1H3;(H,6,7)
InChIKeyCTJYQZQOPCKHJZ-UHFFFAOYSA-N
XLogP0.83
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155844018
N-[2-[7-(cyclopropylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155844174
N-[[7-[2-(dimethylamino)ethyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467172
N-[[7-(2-cyclopropylacetyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467175
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
CID 97467171

Frequently Asked Questions

What is the IUPAC name of N-[[7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155832824) is N-[[7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC1CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CTJYQZQOPCKHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S.C2HF3O2/c1-20(18,19)15-9-12-8-14-13-4-5-16(6-7-17(12)13)10-11-2-3-11;3-2(4,5)1(6)7/h8,11,15H,2-7,9-10H2,1H3;(H,6,7).
What are the key properties of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[7-(cyclopropylmethyl)-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 412.43 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(cyclopropylmethyl)-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 155832824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).