4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C98H108N12O7 — CID 162198798

About 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 162198798) has the molecular formula C98H108N12O7 and a molecular weight of 1566.02 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• PubChem CID: 162198798
• Molecular Formula: C98H108N12O7
• Molecular Weight: 1566.02 g/mol
• Exact Mass: 1564.85
• IUPAC Name: 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• SMILES: CCCCCCCCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1.O=C1NCC2=C1C(c1ccc(OC3CCCCCC3)cc1)Nc1ccccc1N2.O=C1NCC2=C1C(c1ccc3c(c1)Cc1ccccc1-3)Nc1ccccc1N2
• InChI: InChI=1S/C29H39N3O2.C24H27N3O2.C24H19N3O.C21H23N3O2/c1-2-3-4-5-6-7-8-9-10-13-20-34-23-18-16-22(17-19-23)28-27-26(21-30-29(27)33)31-24-14-11-12-15-25(24)32-28;28-24-22-21(15-25-24)26-19-9-5-6-10-20(19)27-23(22)16-11-13-18(14-12-16)29-17-7-3-1-2-4-8-17;28-24-22-21(13-25-24)26-19-7-3-4-8-20(19)27-23(22)15-9-10-18-16(12-15)11-14-5-1-2-6-17(14)18;1-2-3-12-26-15-10-8-14(9-11-15)20-19-18(13-22-21(19)25)23-16-6-4-5-7-17(16)24-20/h11-12,14-19,28,31-32H,2-10,13,20-21H2,1H3,(H,30,33);5-6,9-14,17,23,26-27H,1-4,7-8,15H2,(H,25,28);1-10,12,23,26-27H,11,13H2,(H,25,28);4-11,20,23-24H,2-3,12-13H2,1H3,(H,22,25)
• InChIKey: ZRHNOMULSGXWFP-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 240.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.02
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The IUPAC name of 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 162198798) is 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

What is the SMILES notation for 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The canonical SMILES for 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is CCCCCCCCCCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1.CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1.O=C1NCC2=C1C(c1ccc(OC3CCCCCC3)cc1)Nc1ccccc1N2.O=C1NCC2=C1C(c1ccc3c(c1)Cc1ccccc1-3)Nc1ccccc1N2.

What is the InChIKey of 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The InChIKey is ZRHNOMULSGXWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2.C24H27N3O2.C24H19N3O.C21H23N3O2/c1-2-3-4-5-6-7-8-9-10-13-20-34-23-18-16-22(17-19-23)28-27-26(21-30-29(27)33)31-24-14-11-12-15-25(24)32-28;28-24-22-21(15-25-24)26-19-9-5-6-10-20(19)27-23(22)16-11-13-18(14-12-16)29-17-7-3-1-2-4-8-17;28-24-22-21(13-25-24)26-19-7-3-4-8-20(19)27-23(22)15-9-10-18-16(12-15)11-14-5-1-2-6-17(14)18;1-2-3-12-26-15-10-8-14(9-11-15)20-19-18(13-22-21(19)25)23-16-6-4-5-7-17(16)24-20/h11-12,14-19,28,31-32H,2-10,13,20-21H2,1H3,(H,30,33);5-6,9-14,17,23,26-27H,1-4,7-8,15H2,(H,25,28);1-10,12,23,26-27H,11,13H2,(H,25,28);4-11,20,23-24H,2-3,12-13H2,1H3,(H,22,25).

What are the key properties of 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 1566.02 g/mol, XLogP of 19.75, 22 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-cycloheptyloxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(4-dodecoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one;4-(9H-fluoren-2-yl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 162198798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).