7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C31H23FN2O4 — CID 118055377

About 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 118055377) has the molecular formula C31H23FN2O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 118055377
• Molecular Formula: C31H23FN2O4
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.16
• IUPAC Name: 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCN1C(=O)c2ccc3c4c(F)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CC)C5=O
• InChI: InChI=1S/C31H23FN2O4/c1-4-6-11-34-29(36)18-10-8-16-25-21(32)13-20-24-17(28(35)33(5-2)30(20)37)9-7-15(27(24)25)22-14(3)12-19(31(34)38)23(18)26(16)22/h7-10,12-13H,4-6,11H2,1-3H3
• InChIKey: ONBGSVYEWUZIBM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 118055377) is 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCN1C(=O)c2ccc3c4c(F)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(CC)C5=O.

What is the InChIKey of 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is ONBGSVYEWUZIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O4/c1-4-6-11-34-29(36)18-10-8-16-25-21(32)13-20-24-17(28(35)33(5-2)30(20)37)9-7-15(27(24)25)22-14(3)12-19(31(34)38)23(18)26(16)22/h7-10,12-13H,4-6,11H2,1-3H3.

What are the key properties of 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 506.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 118055377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).