4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C28H23FN3+ — CID 166029779

About 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166029779) has the molecular formula C28H23FN3+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166029779
• Molecular Formula: C28H23FN3+
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.19
• IUPAC Name: 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]C(C)(C)c1cc2cc[n+](C)c3c4c(C)c(C)cc5c6ccc(F)cc6n(c(c1)c23)c54
• InChI: InChI=1S/C28H23FN3/c1-15-11-21-20-8-7-19(29)14-22(20)32-23-13-18(28(3,4)30-5)12-17-9-10-31(6)27(25(17)23)24(16(15)2)26(21)32/h7-14H,1-4,6H3/q+1
• InChIKey: FBKZEWUIJUCBJX-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166029779) is 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]C(C)(C)c1cc2cc[n+](C)c3c4c(C)c(C)cc5c6ccc(F)cc6n(c(c1)c23)c54.

What is the InChIKey of 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is FBKZEWUIJUCBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN3/c1-15-11-21-20-8-7-19(29)14-22(20)32-23-13-18(28(3,4)30-5)12-17-9-10-31(6)27(25(17)23)24(16(15)2)26(21)32/h7-14H,1-4,6H3/q+1.

What are the key properties of 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 420.51 g/mol, XLogP of 6.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-19-(2-isocyanopropan-2-yl)-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166029779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).