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)

C18H22F6N6O5 — CID 155848991

IUPAC1-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)
SMILESCN1CCc2ncc(CNC(=O)c3nccn3C)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O.2C2HF3O2/c1-18-5-3-12-16-9-11(20(12)8-7-18)10-17-14(21)13-15-4-6-19(13)2;2*3-2(4,5)1(6)7/h4,6,9H,3,5,7-8,10H2,1-2H3,(H,17,21);2*(H,6,7)
InChIKeyOYQRCKCNXRIVHR-UHFFFAOYSA-N
MW516.40 g/mol
LogP1.30
Rot. Bonds3

About 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)

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) (PubChem CID 155848991) has the molecular formula C18H22F6N6O5 and a molecular weight of 516.40 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID155848991
Molecular FormulaC18H22F6N6O5
Molecular Weight516.40 g/mol
Exact Mass516.16
IUPAC Name1-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)
SMILESCN1CCc2ncc(CNC(=O)c3nccn3C)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N6O.2C2HF3O2/c1-18-5-3-12-16-9-11(20(12)8-7-18)10-17-14(21)13-15-4-6-19(13)2;2*3-2(4,5)1(6)7/h4,6,9H,3,5,7-8,10H2,1-2H3,(H,17,21);2*(H,6,7)
InChIKeyOYQRCKCNXRIVHR-UHFFFAOYSA-N
XLogP1.30
TPSA142.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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) 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-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155823505
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
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834375
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
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
N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylimidazole-2-carboxamide
CID 97416029
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN1CCc2ncc(CNC(=O)c3nccn3C)n2CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is OYQRCKCNXRIVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.2C2HF3O2/c1-18-5-3-12-16-9-11(20(12)8-7-18)10-17-14(21)13-15-4-6-19(13)2;2*3-2(4,5)1(6)7/h4,6,9H,3,5,7-8,10H2,1-2H3,(H,17,21);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 516.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155848991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).