N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

C18H28F3N5O3 — CID 118742503

IUPACN-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cnc2n1CCN(C(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-19(2)12-14-11-17-15-7-8-20(9-10-21(14)15)16(22)18-13-5-3-4-6-13;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3,(H,18,22);(H,6,7)
InChIKeyRRJYMRTTXRWXKP-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.09
Rot. Bonds3

About N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742503) has the molecular formula C18H28F3N5O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742503
Molecular FormulaC18H28F3N5O3
Molecular Weight419.45 g/mol
Exact Mass419.21
IUPAC NameN-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cnc2n1CCN(C(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N5O.C2HF3O2/c1-19(2)12-14-11-17-15-7-8-20(9-10-21(14)15)16(22)18-13-5-3-4-6-13;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3,(H,18,22);(H,6,7)
InChIKeyRRJYMRTTXRWXKP-UHFFFAOYSA-N
XLogP2.09
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118742503) is N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is CN(C)Cc1cnc2n1CCN(C(=O)NC1CCCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RRJYMRTTXRWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.C2HF3O2/c1-19(2)12-14-11-17-15-7-8-20(9-10-21(14)15)16(22)18-13-5-3-4-6-13;3-2(4,5)1(6)7/h11,13H,3-10,12H2,1-2H3,(H,18,22);(H,6,7).
What are the key properties of N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 419.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).