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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C93H102N12O12 — CID 161375345

About 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-(2-methoxy-4-phenylmethoxyphenyl)-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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 161375345) has the molecular formula C93H102N12O12 and a molecular weight of 1579.91 g/mol. Its IUPAC name is 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

• Compound Name: 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• PubChem CID: 161375345
• Molecular Formula: C93H102N12O12
• Molecular Weight: 1579.91 g/mol
• Exact Mass: 1578.77
• IUPAC Name: 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• SMILES: CCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OC)c1.CCCOc1cc(OCC)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2.CCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1.COc1cc(OCc2ccccc2)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C25H23N3O3.C24H29N3O3.2C22H25N3O3/c1-30-22-13-17(31-15-16-7-3-2-4-8-16)11-12-18(22)24-23-21(14-26-25(23)29)27-19-9-5-6-10-20(19)28-24;1-3-4-5-8-13-30-16-11-12-17(21(14-16)29-2)23-22-20(15-25-24(22)28)26-18-9-6-7-10-19(18)27-23;1-3-11-28-14-9-10-15(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/h2-13,24,27-28H,14-15H2,1H3,(H,26,29);6-7,9-12,14,23,26-27H,3-5,8,13,15H2,1-2H3,(H,25,28);2*5-10,12,21,24-25H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: VQZSUJURHPPPQX-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 286.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.91
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The IUPAC name of 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 161375345) is 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

What is the SMILES notation for 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The canonical SMILES for 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is CCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OC)c1.CCCOc1cc(OCC)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2.CCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCC)c1.COc1cc(OCc2ccccc2)ccc1C1Nc2ccccc2NC2=C1C(=O)NC2.

What is the InChIKey of 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The InChIKey is VQZSUJURHPPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3.C24H29N3O3.2C22H25N3O3/c1-30-22-13-17(31-15-16-7-3-2-4-8-16)11-12-18(22)24-23-21(14-26-25(23)29)27-19-9-5-6-10-20(19)28-24;1-3-4-5-8-13-30-16-11-12-17(21(14-16)29-2)23-22-20(15-25-24(22)28)26-18-9-6-7-10-19(18)27-23;1-3-11-28-14-9-10-15(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/h2-13,24,27-28H,14-15H2,1H3,(H,26,29);6-7,9-12,14,23,26-27H,3-5,8,13,15H2,1-2H3,(H,25,28);2*5-10,12,21,24-25H,3-4,11,13H2,1-2H3,(H,23,26).

What are the key properties of 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-(2-methoxy-4-phenylmethoxyphenyl)-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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 1579.91 g/mol, XLogP of 16.53, 25 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(2-methoxy-4-phenylmethoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 161375345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).