2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

C17H21N3O3 — CID 131693380

IUPAC2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESCOCC(=O)N1Cc2cccn2CC(OCc2cccnc2)C1
InChIInChI=1S/C17H21N3O3/c1-22-13-17(21)20-9-15-5-3-7-19(15)10-16(11-20)23-12-14-4-2-6-18-8-14/h2-8,16H,9-13H2,1H3
InChIKeyIPSOTDJLJPYIED-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.46
Rot. Bonds5

About 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone

2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (PubChem CID 131693380) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
PubChem CID131693380
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
SMILESCOCC(=O)N1Cc2cccn2CC(OCc2cccnc2)C1
InChIInChI=1S/C17H21N3O3/c1-22-13-17(21)20-9-15-5-3-7-19(15)10-16(11-20)23-12-14-4-2-6-18-8-14/h2-8,16H,9-13H2,1H3
InChIKeyIPSOTDJLJPYIED-UHFFFAOYSA-N
XLogP1.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
2-cyclopentyloxy-1-[(4S)-4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 124785401
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860940
4-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131650570
1-[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 127023842
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
CID 133141860
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone (CID 131693380) is 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is COCC(=O)N1Cc2cccn2CC(OCc2cccnc2)C1.
What is the InChIKey of 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
The InChIKey is IPSOTDJLJPYIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-13-17(21)20-9-15-5-3-7-19(15)10-16(11-20)23-12-14-4-2-6-18-8-14/h2-8,16H,9-13H2,1H3.
What are the key properties of 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone?
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone has a molecular weight of 315.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone is sourced from PubChem (CID 131693380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).