5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

C22H22FN7O3 — CID 168776505

IUPAC5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
SMILESCc1cnc2nc1NCCCCCNC(=O)c1ccc(cc1[N+](=O)[O-])-c1cnc(F)c(c1)N2
InChIInChI=1S/C22H22FN7O3/c1-13-11-27-22-28-17-9-15(12-26-19(17)23)14-5-6-16(18(10-14)30(32)33)21(31)25-8-4-2-3-7-24-20(13)29-22/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,31)(H2,24,27,28,29)
InChIKeyHFUZJXNRDOPLNQ-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.96
Rot. Bonds1

About 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one

5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (PubChem CID 168776505) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.

Molecular Properties

Compound Name5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
PubChem CID168776505
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one
SMILESCc1cnc2nc1NCCCCCNC(=O)c1ccc(cc1[N+](=O)[O-])-c1cnc(F)c(c1)N2
InChIInChI=1S/C22H22FN7O3/c1-13-11-27-22-28-17-9-15(12-26-19(17)23)14-5-6-16(18(10-14)30(32)33)21(31)25-8-4-2-3-7-24-20(13)29-22/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,31)(H2,24,27,28,29)
InChIKeyHFUZJXNRDOPLNQ-UHFFFAOYSA-N
XLogP3.96
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?
The IUPAC name of 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one (CID 168776505) is 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one.
What is the SMILES notation for 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?
The canonical SMILES for 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is Cc1cnc2nc1NCCCCCNC(=O)c1ccc(cc1[N+](=O)[O-])-c1cnc(F)c(c1)N2.
What is the InChIKey of 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?
The InChIKey is HFUZJXNRDOPLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-13-11-27-22-28-17-9-15(12-26-19(17)23)14-5-6-16(18(10-14)30(32)33)21(31)25-8-4-2-3-7-24-20(13)29-22/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,31)(H2,24,27,28,29).
What are the key properties of 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one?
5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one has a molecular weight of 451.46 g/mol, XLogP of 3.96, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-11-methyl-22-nitro-4,7,9,13,19,26-hexazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8,10,12(26),21,24-nonaen-20-one is sourced from PubChem (CID 168776505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).