(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione

C21H14N4O4 — CID 7305489

IUPAC(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(ccc3ccccc13)N2
InChIInChI=1S/C21H14N4O4/c26-20-18-16(12-5-8-13(9-6-12)25(28)29)17-14-4-2-1-3-11(14)7-10-15(17)22-19(18)23-21(27)24-20/h1-10,16H,(H3,22,23,24,26,27)/t16-/m0/s1
InChIKeyIFZAWEKZSNHMTF-INIZCTEOSA-N
MW386.37 g/mol
LogP3.36
Rot. Bonds2

About (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione

(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione (PubChem CID 7305489) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione.

Molecular Properties

Compound Name(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
PubChem CID7305489
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(ccc3ccccc13)N2
InChIInChI=1S/C21H14N4O4/c26-20-18-16(12-5-8-13(9-6-12)25(28)29)17-14-4-2-1-3-11(14)7-10-15(17)22-19(18)23-21(27)24-20/h1-10,16H,(H3,22,23,24,26,27)/t16-/m0/s1
InChIKeyIFZAWEKZSNHMTF-INIZCTEOSA-N
XLogP3.36
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione?
The IUPAC name of (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione (CID 7305489) is (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione.
What is the SMILES notation for (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione?
The canonical SMILES for (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione is O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(ccc3ccccc13)N2.
What is the InChIKey of (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione?
The InChIKey is IFZAWEKZSNHMTF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H14N4O4/c26-20-18-16(12-5-8-13(9-6-12)25(28)29)17-14-4-2-1-3-11(14)7-10-15(17)22-19(18)23-21(27)24-20/h1-10,16H,(H3,22,23,24,26,27)/t16-/m0/s1.
What are the key properties of (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione?
(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione has a molecular weight of 386.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione is sourced from PubChem (CID 7305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).