N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide

C28H25F2N5O5 — CID 134575671

About N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide

N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide (PubChem CID 134575671) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide
• PubChem CID: 134575671
• Molecular Formula: C28H25F2N5O5
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.18
• IUPAC Name: N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide
• SMILES: O=C(Cc1ccc(F)cc1F)NNC(=O)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCNC1C3CC2
• InChI: InChI=1S/C28H25F2N5O5/c29-17-7-6-16(18(30)13-17)12-21(36)32-33-27(38)22-19-8-9-20-26-31-10-11-34(26)28(39)23(35(19)20)25(24(22)37)40-14-15-4-2-1-3-5-15/h1-7,13,20,26,31H,8-12,14H2,(H,32,36)(H,33,38)
• InChIKey: JJSVNRRUDYPPHW-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide?

The IUPAC name of N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide (CID 134575671) is N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide.

What is the SMILES notation for N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide?

The canonical SMILES for N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide is O=C(Cc1ccc(F)cc1F)NNC(=O)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCNC1C3CC2.

What is the InChIKey of N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide?

The InChIKey is JJSVNRRUDYPPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c29-17-7-6-16(18(30)13-17)12-21(36)32-33-27(38)22-19-8-9-20-26-31-10-11-34(26)28(39)23(35(19)20)25(24(22)37)40-14-15-4-2-1-3-5-15/h1-7,13,20,26,31H,8-12,14H2,(H,32,36)(H,33,38).

What are the key properties of N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide?

N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide has a molecular weight of 549.53 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,4-difluorophenyl)acetyl]-7,10-dioxo-9-phenylmethoxy-3,6,15-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,11-diene-11-carbohydrazide is sourced from PubChem (CID 134575671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).