1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

C30H24FN5O3 — CID 73388268

About 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 73388268) has the molecular formula C30H24FN5O3 and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 73388268
• Molecular Formula: C30H24FN5O3
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.19
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: Cc1cnc2c(c1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)N=Cc1ccccc1N2
• InChI: InChI=1S/C30H24FN5O3/c1-18-16-33-27-25(32-17-19-4-2-3-5-24(19)36-27)26(18)39-23-12-10-22(11-13-23)35-29(38)30(14-15-30)28(37)34-21-8-6-20(31)7-9-21/h2-13,16-17H,14-15H2,1H3,(H,33,36)(H,34,37)(H,35,38)
• InChIKey: QUHQKQONAZGBNR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 104.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 73388268) is 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is Cc1cnc2c(c1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)N=Cc1ccccc1N2.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is QUHQKQONAZGBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O3/c1-18-16-33-27-25(32-17-19-4-2-3-5-24(19)36-27)26(18)39-23-12-10-22(11-13-23)35-29(38)30(14-15-30)28(37)34-21-8-6-20(31)7-9-21/h2-13,16-17H,14-15H2,1H3,(H,33,36)(H,34,37)(H,35,38).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 521.55 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[(3-methyl-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 73388268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).