[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone

C21H23N3O2 — CID 131696025

IUPAC[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
SMILESCOCCC1CN(C(=O)c2ccc3ncccc3c2)Cc2cccn2C1
InChIInChI=1S/C21H23N3O2/c1-26-11-8-16-13-23-10-3-5-19(23)15-24(14-16)21(25)18-6-7-20-17(12-18)4-2-9-22-20/h2-7,9-10,12,16H,8,11,13-15H2,1H3
InChIKeyRVQOMNGLPCRTED-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.35
Rot. Bonds4

About [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone (PubChem CID 131696025) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
PubChem CID131696025
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
SMILESCOCCC1CN(C(=O)c2ccc3ncccc3c2)Cc2cccn2C1
InChIInChI=1S/C21H23N3O2/c1-26-11-8-16-13-23-10-3-5-19(23)15-24(14-16)21(25)18-6-7-20-17(12-18)4-2-9-22-20/h2-7,9-10,12,16H,8,11,13-15H2,1H3
InChIKeyRVQOMNGLPCRTED-UHFFFAOYSA-N
XLogP3.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-3-ylmethanone
CID 131695848
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
CID 131695755
1-benzofuran-2-yl-[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131695648
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131696038
N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide
CID 131695835
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 131693513
[(2R)-2-(3-methoxypropyl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 96579719
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
(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
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
(3S,4S)-4-(methoxymethyl)-N-methyl-1-(quinoline-6-carbonyl)pyrrolidine-3-carboxamide
CID 110203578

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone?
The IUPAC name of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone (CID 131696025) is [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone is COCCC1CN(C(=O)c2ccc3ncccc3c2)Cc2cccn2C1.
What is the InChIKey of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone?
The InChIKey is RVQOMNGLPCRTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-11-8-16-13-23-10-3-5-19(23)15-24(14-16)21(25)18-6-7-20-17(12-18)4-2-9-22-20/h2-7,9-10,12,16H,8,11,13-15H2,1H3.
What are the key properties of [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone?
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone has a molecular weight of 349.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 131696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).