14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one

C25H24FN3O3 — CID 170091068

About 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one

14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one (PubChem CID 170091068) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one.

Molecular Properties

• Compound Name: 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
• PubChem CID: 170091068
• Molecular Formula: C25H24FN3O3
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.18
• IUPAC Name: 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one
• SMILES: CC(C)=C(N=O)OCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
• InChI: InChI=1S/C25H24FN3O3/c1-12(2)24(28-31)32-11-18-13(3)8-21-23-17(10-29(21)25(18)30)16-7-5-6-15-14(4)19(26)9-20(27-23)22(15)16/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: DEWZPGUANWZQIA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?

The IUPAC name of 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one (CID 170091068) is 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one.

What is the SMILES notation for 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?

The canonical SMILES for 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one is CC(C)=C(N=O)OCc1c(C)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.

What is the InChIKey of 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?

The InChIKey is DEWZPGUANWZQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-12(2)24(28-31)32-11-18-13(3)8-21-23-17(10-29(21)25(18)30)16-7-5-6-15-14(4)19(26)9-20(27-23)22(15)16/h8-9H,5-7,10-11H2,1-4H3.

What are the key properties of 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one?

14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one has a molecular weight of 433.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-fluoro-7,15-dimethyl-6-[(2-methyl-1-nitrosoprop-1-enoxy)methyl]-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-one is sourced from PubChem (CID 170091068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).