1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C17H20F6N6O5 — CID 171685926

IUPAC1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1C(=O)NCc1cnc2n1CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6O.2C2HF3O2/c1-18-6-5-15-12(18)13(20)17-9-10-8-16-11-2-3-14-4-7-19(10)11;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9H2,1H3,(H,17,20);2*(H,6,7)
InChIKeyVCDWOEFABAHZOL-UHFFFAOYSA-N
MW502.37 g/mol
LogP0.96
Rot. Bonds3

About 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685926) has the molecular formula C17H20F6N6O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171685926
Molecular FormulaC17H20F6N6O5
Molecular Weight502.37 g/mol
Exact Mass502.14
IUPAC Name1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1C(=O)NCc1cnc2n1CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6O.2C2HF3O2/c1-18-6-5-15-12(18)13(20)17-9-10-8-16-11-2-3-14-4-7-19(10)11;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9H2,1H3,(H,17,20);2*(H,6,7)
InChIKeyVCDWOEFABAHZOL-UHFFFAOYSA-N
XLogP0.96
TPSA151.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97467229
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
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745878
1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155826453
1-methyl-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848991
N,N-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155851419
2-cyclopropyl-N-[[7-[2-[methyl(propan-2-yl)amino]acetyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155865068
N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97416029
N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide
CID 97467154
1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide
CID 97467227
1-methyl-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]imidazole-2-carboxamide
CID 97467228
N-[2-[3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-oxoethyl]acetamide
CID 97390180

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171685926) is 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1C(=O)NCc1cnc2n1CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VCDWOEFABAHZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O.2C2HF3O2/c1-18-6-5-15-12(18)13(20)17-9-10-8-16-11-2-3-14-4-7-19(10)11;2*3-2(4,5)1(6)7/h5-6,8,14H,2-4,7,9H2,1H3,(H,17,20);2*(H,6,7).
What are the key properties of 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-3-ylmethyl)imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).