3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione

C19H10N4O2 — CID 682011

IUPAC3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione
SMILESO=c1[nH]c2cc3nc4c5cccc6cccc(c(=O)n4c3cc2[nH]1)c65
InChIInChI=1S/C19H10N4O2/c24-18-11-6-2-4-9-3-1-5-10(16(9)11)17-20-14-7-12-13(22-19(25)21-12)8-15(14)23(17)18/h1-8H,(H2,21,22,25)
InChIKeyFRNXZNBGSBEKHW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.76
Rot. Bonds

About 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione

3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione (PubChem CID 682011) has the molecular formula C19H10N4O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione.

Molecular Properties

Compound Name3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione
PubChem CID682011
Molecular FormulaC19H10N4O2
Molecular Weight326.31 g/mol
Exact Mass326.08
IUPAC Name3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione
SMILESO=c1[nH]c2cc3nc4c5cccc6cccc(c(=O)n4c3cc2[nH]1)c65
InChIInChI=1S/C19H10N4O2/c24-18-11-6-2-4-9-3-1-5-10(16(9)11)17-20-14-7-12-13(22-19(25)21-12)8-15(14)23(17)18/h1-8H,(H2,21,22,25)
InChIKeyFRNXZNBGSBEKHW-UHFFFAOYSA-N
XLogP2.76
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione?
The IUPAC name of 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione (CID 682011) is 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione.
What is the SMILES notation for 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione?
The canonical SMILES for 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione is O=c1[nH]c2cc3nc4c5cccc6cccc(c(=O)n4c3cc2[nH]1)c65.
What is the InChIKey of 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione?
The InChIKey is FRNXZNBGSBEKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O2/c24-18-11-6-2-4-9-3-1-5-10(16(9)11)17-20-14-7-12-13(22-19(25)21-12)8-15(14)23(17)18/h1-8H,(H2,21,22,25).
What are the key properties of 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione?
3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione has a molecular weight of 326.31 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9,13-tetrazahexacyclo[13.7.1.02,13.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,15,17,19(23),20-nonaene-8,14-dione is sourced from PubChem (CID 682011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).