2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C21H24N4O3 — CID 50955834

IUPAC2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(C(=O)c1cccc3c1OCC3)C2)N1CCCC1
InChIInChI=1S/C21H24N4O3/c26-20(17-6-3-5-15-7-12-28-19(15)17)24-10-4-11-25-16(14-24)13-18(22-25)21(27)23-8-1-2-9-23/h3,5-6,13H,1-2,4,7-12,14H2
InChIKeyTVGRORQHHQFGBO-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.10
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 50955834) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID50955834
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1cc2n(n1)CCCN(C(=O)c1cccc3c1OCC3)C2)N1CCCC1
InChIInChI=1S/C21H24N4O3/c26-20(17-6-3-5-15-7-12-28-19(15)17)24-10-4-11-25-16(14-24)13-18(22-25)21(27)23-8-1-2-9-23/h3,5-6,13H,1-2,4,7-12,14H2
InChIKeyTVGRORQHHQFGBO-UHFFFAOYSA-N
XLogP2.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-(2,3-dihydro-1-benzouran-5-ylmethyl)-2-methylpyrazole-3-carboxamide
CID 2738877
N-[(2-ethoxyphenyl)methyl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 16028396
N-[(2-Ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 50797891
N-[(2-Ethoxyphenyl)methyl]-5-[(3-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 53034545
N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
CID 50959714
5-(4-methoxy-2,5-dimethylbenzyl)-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 50962101
US11891387, Example 54
CID 156863480
[3-(Dimethylamino)pyrrolidin-1-yl]-[1-ethyl-3-(2-methoxyphenyl)pyrazol-5-yl]methanone
CID 46105396
5-Benzyl-N-[(2-ethoxyphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 46347971
Methyl 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50969945
N-[1-(Furan-2-YL)propan-2-YL]-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 53029197
N-[2-(Furan-2-YL)ethyl]-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 53029198

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 50955834) is 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1cc2n(n1)CCCN(C(=O)c1cccc3c1OCC3)C2)N1CCCC1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is TVGRORQHHQFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(17-6-3-5-15-7-12-28-19(15)17)24-10-4-11-25-16(14-24)13-18(22-25)21(27)23-8-1-2-9-23/h3,5-6,13H,1-2,4,7-12,14H2.
What are the key properties of 2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
2,3-dihydro-1-benzofuran-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 2.10, 2 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-7-yl-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 50955834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).