(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H30F3N5O3 — CID 155843445

IUPAC(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(C(=O)N3CCCN(C)CC3)c3ccccn23)cn1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.C2HF3O2/c1-16(2)27-15-19(23-17(27)3)21-14-18(20-8-5-6-11-26(20)21)22(28)25-10-7-9-24(4)12-13-25;3-2(4,5)1(6)7/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3;(H,6,7)
InChIKeyGYXIBJSQDQZZJZ-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.10
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843445) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155843445
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(-c2cc(C(=O)N3CCCN(C)CC3)c3ccccn23)cn1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.C2HF3O2/c1-16(2)27-15-19(23-17(27)3)21-14-18(20-8-5-6-11-26(20)21)22(28)25-10-7-9-24(4)12-13-25;3-2(4,5)1(6)7/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3;(H,6,7)
InChIKeyGYXIBJSQDQZZJZ-UHFFFAOYSA-N
XLogP4.10
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-methyl-1-(1,3-thiazol-2-yl)imidazol-4-yl]indolizin-1-yl]-pyrrolidin-1-ylmethanone
CID 97410696
(4-methyl-1,4-diazepan-1-yl)-[3-[2-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]imidazo[1,5-a]pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155838356
(4-methylpiperazin-1-yl)-[3-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]indolizin-1-yl]methanone
CID 97446871
[3-(2-phenyl-1,3-thiazol-4-yl)indolizin-1-yl]-pyrrolidin-1-ylmethanone
CID 97446884
(4-methyl-1,4-diazepan-1-yl)-[3-(1-pyridin-2-ylimidazol-4-yl)imidazo[1,5-a]pyridin-1-yl]methanone
CID 97447078
[4-(dimethylamino)piperidin-1-yl]-[3-[1-(4-methoxyphenyl)pyrazol-3-yl]indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155855131
[3-(1-benzyl-2-methylimidazol-4-yl)imidazo[1,5-a]pyridin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97447182
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[3-(2-methyl-1-pyridin-2-ylimidazol-4-yl)indolizin-1-yl]methanone
CID 97446982
[3-(4-methylpiperazine-1-carbonyl)imidazo[1,5-a]pyridin-1-yl]-piperidin-1-ylmethanone
CID 109068367
(4-methyl-1,4-diazepan-1-yl)-[6-(2-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 78835832
3-(1-propan-2-ylimidazol-4-yl)-N-(2-pyridin-2-ylethyl)indolizine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155857144
[3-(1-benzyl-2-methylimidazol-4-yl)imidazo[1,5-a]pyridin-1-yl]-pyrrolidin-1-ylmethanone
CID 97447183

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843445) is (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(-c2cc(C(=O)N3CCCN(C)CC3)c3ccccn23)cn1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GYXIBJSQDQZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.C2HF3O2/c1-16(2)27-15-19(23-17(27)3)21-14-18(20-8-5-6-11-26(20)21)22(28)25-10-7-9-24(4)12-13-25;3-2(4,5)1(6)7/h5-6,8,11,14-16H,7,9-10,12-13H2,1-4H3;(H,6,7).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.53 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).