2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C23H23N3O3 — CID 131693999

IUPAC2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(C1Cc2ccccc2O1)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C23H23N3O3/c27-23(22-12-17-6-1-2-9-21(17)29-22)26-13-19-8-5-11-25(19)14-20(15-26)28-16-18-7-3-4-10-24-18/h1-11,20,22H,12-16H2
InChIKeyDDOJQSPOQFOGPD-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.81
Rot. Bonds4

About 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 131693999) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID131693999
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESO=C(C1Cc2ccccc2O1)N1Cc2cccn2CC(OCc2ccccn2)C1
InChIInChI=1S/C23H23N3O3/c27-23(22-12-17-6-1-2-9-21(17)29-22)26-13-19-8-5-11-25(19)14-20(15-26)28-16-18-7-3-4-10-24-18/h1-11,20,22H,12-16H2
InChIKeyDDOJQSPOQFOGPD-UHFFFAOYSA-N
XLogP2.81
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone with MolForge

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Related Compounds

(1-methylimidazol-4-yl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862642
4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155865599
2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155860035
4-methyl-5-[[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155840301
(2-methylcyclopropyl)-(4-pyridin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 131693455
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-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 95712640
(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
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
2-(2,3-dihydroindol-1-yl)-1-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 97115501

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 131693999) is 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is O=C(C1Cc2ccccc2O1)N1Cc2cccn2CC(OCc2ccccn2)C1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is DDOJQSPOQFOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-23(22-12-17-6-1-2-9-21(17)29-22)26-13-19-8-5-11-25(19)14-20(15-26)28-16-18-7-3-4-10-24-18/h1-11,20,22H,12-16H2.
What are the key properties of 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 389.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 131693999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).