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

C18H18N2O3 — CID 124789555

IUPAC1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cc3ccccc3o2)Cc2cccn2C1
InChIInChI=1S/C18H18N2O3/c1-22-15-11-19-8-4-6-14(19)10-20(12-15)18(21)17-9-13-5-2-3-7-16(13)23-17/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyFEYJOWCKGFSLLH-OAHLLOKOSA-N
MW310.35 g/mol
LogP2.91
Rot. Bonds2

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

1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 124789555) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID124789555
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2cc3ccccc3o2)Cc2cccn2C1
InChIInChI=1S/C18H18N2O3/c1-22-15-11-19-8-4-6-14(19)10-20(12-15)18(21)17-9-13-5-2-3-7-16(13)23-17/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyFEYJOWCKGFSLLH-OAHLLOKOSA-N
XLogP2.91
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzofuran-2-yl-[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131695648
(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 131693513
(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124791947
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
(5-chloro-1-benzofuran-2-yl)-[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124790163
1-benzofuran-2-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403971
(3-aminoazetidin-1-yl)-(1-benzofuran-2-yl)methanone
CID 63755277
1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
CID 133141860
1-benzofuran-2-yl-[(7S)-7-[2-(dimethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124815305
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
1-benzofuran-2-yl-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249981
1-benzofuran-2-yl-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 133136395

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 124789555) is 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is CO[C@H]1CN(C(=O)c2cc3ccccc3o2)Cc2cccn2C1.
What is the InChIKey of 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is FEYJOWCKGFSLLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-22-15-11-19-8-4-6-14(19)10-20(12-15)18(21)17-9-13-5-2-3-7-16(13)23-17/h2-9,15H,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 310.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 124789555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).