7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

C23H14F2N4O2 — CID 5330650

IUPAC7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C23H14F2N4O2/c24-12-6-11-14(7-13(12)25)27-19-15(11)17-18(23(31)28-22(17)30)16-10-3-1-2-9-8-26-4-5-29(20(9)10)21(16)19/h1-3,6-7,26-27H,4-5,8H2,(H,28,30,31)
InChIKeyNYQTTXRFPWWPJR-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.69
Rot. Bonds

About 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (PubChem CID 5330650) has the molecular formula C23H14F2N4O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.

Molecular Properties

Compound Name7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
PubChem CID5330650
Molecular FormulaC23H14F2N4O2
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3
InChIInChI=1S/C23H14F2N4O2/c24-12-6-11-14(7-13(12)25)27-19-15(11)17-18(23(31)28-22(17)30)16-10-3-1-2-9-8-26-4-5-29(20(9)10)21(16)19/h1-3,6-7,26-27H,4-5,8H2,(H,28,30,31)
InChIKeyNYQTTXRFPWWPJR-UHFFFAOYSA-N
XLogP3.69
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione with MolForge

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Related Compounds

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Indolocarbazole deriv. 3d
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Indolocarbazole deriv. 3g
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Indolocarbazole deriv. 3h
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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The IUPAC name of 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (CID 5330650) is 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.
What is the SMILES notation for 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The canonical SMILES for 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cccc3c2n1CCNC3.
What is the InChIKey of 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The InChIKey is NYQTTXRFPWWPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N4O2/c24-12-6-11-14(7-13(12)25)27-19-15(11)17-18(23(31)28-22(17)30)16-10-3-1-2-9-8-26-4-5-29(20(9)10)21(16)19/h1-3,6-7,26-27H,4-5,8H2,(H,28,30,31).
What are the key properties of 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione has a molecular weight of 416.39 g/mol, XLogP of 3.69, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is sourced from PubChem (CID 5330650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).