[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone

C19H22N4O2 — CID 124811839

IUPAC[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2nn(C)c3ccccc23)Cc2cccn2C1
InChIInChI=1S/C19H22N4O2/c1-3-25-15-12-22-10-6-7-14(22)11-23(13-15)19(24)18-16-8-4-5-9-17(16)21(2)20-18/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1
InChIKeyOTFIROCQPQOKSE-OAHLLOKOSA-N
MW338.41 g/mol
LogP2.44
Rot. Bonds3

About [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone

[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 124811839) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
PubChem CID124811839
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
SMILESCCO[C@H]1CN(C(=O)c2nn(C)c3ccccc23)Cc2cccn2C1
InChIInChI=1S/C19H22N4O2/c1-3-25-15-12-22-10-6-7-14(22)11-23(13-15)19(24)18-16-8-4-5-9-17(16)21(2)20-18/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1
InChIKeyOTFIROCQPQOKSE-OAHLLOKOSA-N
XLogP2.44
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylindazol-3-yl)methanone
CID 133136803
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylindazol-3-yl)methanone
CID 97475300
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847927
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103120147
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 166081502
N,N-dimethyl-2-[[2-(3-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 131694408
(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
CID 103122439
[3-(methylamino)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103121000
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 103123263

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone (CID 124811839) is [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone is CCO[C@H]1CN(C(=O)c2nn(C)c3ccccc23)Cc2cccn2C1.
What is the InChIKey of [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is OTFIROCQPQOKSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-3-25-15-12-22-10-6-7-14(22)11-23(13-15)19(24)18-16-8-4-5-9-17(16)21(2)20-18/h4-10,15H,3,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone?
[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 124811839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).