4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C115H135N15O15 — CID 162127486

About 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 162127486) has the molecular formula C115H135N15O15 and a molecular weight of 1967.43 g/mol. Its IUPAC name is 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

• Compound Name: 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• PubChem CID: 162127486
• Molecular Formula: C115H135N15O15
• Molecular Weight: 1967.43 g/mol
• Exact Mass: 1966.03
• IUPAC Name: 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• SMILES: CCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OC)c1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCCC)c1.CCCOc1cc(OCC)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2.CCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1
• InChI: InChI=1S/2C24H29N3O3.C23H27N3O3.2C22H25N3O3/c1-3-4-5-8-13-30-16-11-12-17(21(14-16)29-2)23-22-20(15-25-24(22)28)26-18-9-6-7-10-19(18)27-23;1-3-5-13-29-16-10-11-17(21(14-16)30-12-4-2)23-22-20(15-25-24(22)28)26-18-8-6-7-9-19(18)27-23;1-3-5-12-29-15-10-11-16(20(13-15)28-4-2)22-21-19(14-24-23(21)27)25-17-8-6-7-9-18(17)26-22;1-3-11-28-14-9-10-15(19(12-14)27-4-2)21-20-18(13-23-22(20)26)24-16-7-5-6-8-17(16)25-21;1-3-11-28-19-12-14(27-4-2)9-10-15(19)21-20-18(13-23-22(20)26)24-16-7-5-6-8-17(16)25-21/h6-7,9-12,14,23,26-27H,3-5,8,13,15H2,1-2H3,(H,25,28);6-11,14,23,26-27H,3-5,12-13,15H2,1-2H3,(H,25,28);6-11,13,22,25-26H,3-5,12,14H2,1-2H3,(H,24,27);2*5-10,12,21,24-25H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: ZIFPFVTUJNLTRL-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 358.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.43
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The IUPAC name of 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 162127486) is 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

What is the SMILES notation for 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The canonical SMILES for 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is CCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OC)c1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCCC)c1.CCCOc1cc(OCC)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2.CCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1.

What is the InChIKey of 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The InChIKey is ZIFPFVTUJNLTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H29N3O3.C23H27N3O3.2C22H25N3O3/c1-3-4-5-8-13-30-16-11-12-17(21(14-16)29-2)23-22-20(15-25-24(22)28)26-18-9-6-7-10-19(18)27-23;1-3-5-13-29-16-10-11-17(21(14-16)30-12-4-2)23-22-20(15-25-24(22)28)26-18-8-6-7-9-19(18)27-23;1-3-5-12-29-15-10-11-16(20(13-15)28-4-2)22-21-19(14-24-23(21)27)25-17-8-6-7-9-18(17)26-22;1-3-11-28-14-9-10-15(19(12-14)27-4-2)21-20-18(13-23-22(20)26)24-16-7-5-6-8-17(16)25-21;1-3-11-28-19-12-14(27-4-2)9-10-15(19)21-20-18(13-23-22(20)26)24-16-7-5-6-8-17(16)25-21/h6-7,9-12,14,23,26-27H,3-5,8,13,15H2,1-2H3,(H,25,28);6-11,14,23,26-27H,3-5,12-13,15H2,1-2H3,(H,25,28);6-11,13,22,25-26H,3-5,12,14H2,1-2H3,(H,24,27);2*5-10,12,21,24-25H,3-4,11,13H2,1-2H3,(H,23,26).

What are the key properties of 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 1967.43 g/mol, XLogP of 21.13, 35 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxy-2-ethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-butoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(2-ethoxy-4-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-ethoxy-2-propoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-hexoxy-2-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 162127486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).