[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

C99H103N23O13 — CID 158733115

About [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one

[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (PubChem CID 158733115) has the molecular formula C99H103N23O13 and a molecular weight of 1823.06 g/mol. Its IUPAC name is [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• PubChem CID: 158733115
• Molecular Formula: C99H103N23O13
• Molecular Weight: 1823.06 g/mol
• Exact Mass: 1821.81
• IUPAC Name: [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
• SMILES: Cc1c(CCN2CCN(C(=O)C3CCc4cc(-n5cncn5)ccc43)CC2)ccc2c1COC2=O.O=C(C1COc2cc(-n3ccnn3)ccc21)N1CCN(CCc2ccc3nonc3c2)CC1.O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)nc4)CC3)ccc21.O=C1OCc2cc(CCN3CCN(C(=O)C4COc5cc(-n6ccnn6)ccc54)CC3)ccc21
• InChI: InChI=1S/C27H29N5O3.C25H25N5O4.C24H26N6O3.C23H23N7O3/c1-18-19(2-6-24-25(18)15-35-27(24)34)8-9-30-10-12-31(13-11-30)26(33)23-5-3-20-14-21(4-7-22(20)23)32-17-28-16-29-32;31-24(22-16-33-23-14-19(2-4-21(22)23)30-8-6-26-27-30)29-11-9-28(10-12-29)7-5-17-1-3-20-18(13-17)15-34-25(20)32;31-23(14-19-2-4-22(26-15-19)30-17-25-16-27-30)29-10-8-28(9-11-29)7-5-18-1-3-21-20(13-18)6-12-33-24(21)32;31-23(19-15-32-22-14-17(2-3-18(19)22)30-8-6-24-27-30)29-11-9-28(10-12-29)7-5-16-1-4-20-21(13-16)26-33-25-20/h2,4,6-7,14,16-17,23H,3,5,8-13,15H2,1H3;1-4,6,8,13-14,22H,5,7,9-12,15-16H2;1-4,13,15-17H,5-12,14H2;1-4,6,8,13-14,19H,5,7,9-12,15H2
• InChIKey: ILINYSNTGQQAGG-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 366.21 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.06
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The IUPAC name of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one (CID 158733115) is [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one.

What is the SMILES notation for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The canonical SMILES for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is Cc1c(CCN2CCN(C(=O)C3CCc4cc(-n5cncn5)ccc43)CC2)ccc2c1COC2=O.O=C(C1COc2cc(-n3ccnn3)ccc21)N1CCN(CCc2ccc3nonc3c2)CC1.O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)nc4)CC3)ccc21.O=C1OCc2cc(CCN3CCN(C(=O)C4COc5cc(-n6ccnn6)ccc54)CC3)ccc21.

What is the InChIKey of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

The InChIKey is ILINYSNTGQQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C25H25N5O4.C24H26N6O3.C23H23N7O3/c1-18-19(2-6-24-25(18)15-35-27(24)34)8-9-30-10-12-31(13-11-30)26(33)23-5-3-20-14-21(4-7-22(20)23)32-17-28-16-29-32;31-24(22-16-33-23-14-19(2-4-21(22)23)30-8-6-26-27-30)29-11-9-28(10-12-29)7-5-17-1-3-20-18(13-17)15-34-25(20)32;31-23(14-19-2-4-22(26-15-19)30-17-25-16-27-30)29-10-8-28(9-11-29)7-5-18-1-3-21-20(13-18)6-12-33-24(21)32;31-23(19-15-32-22-14-17(2-3-18(19)22)30-8-6-24-27-30)29-11-9-28(10-12-29)7-5-16-1-4-20-21(13-16)26-33-25-20/h2,4,6-7,14,16-17,23H,3,5,8-13,15H2,1H3;1-4,6,8,13-14,22H,5,7,9-12,15-16H2;1-4,13,15-17H,5-12,14H2;1-4,6,8,13-14,19H,5,7,9-12,15H2.

What are the key properties of [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one?

[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one has a molecular weight of 1823.06 g/mol, XLogP of 7.43, 21 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]methanone;4-methyl-5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[6-(triazol-1-yl)-2,3-dihydro-1-benzofuran-3-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;6-[2-[4-[2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 158733115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).