(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C20H16N8O4 — CID 137076148

IUPAC(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16N8O4/c1-2-32-14-8-6-11(7-9-14)18-15-16(12-4-3-5-13(10-12)28(30)31)22-23-19(29)17(15)21-20-24-25-26-27(18)20/h3-10,18H,2H2,1H3,(H,23,29)(H,21,24,26)/t18-/m1/s1
InChIKeyHBMNESBZABKHHR-GOSISDBHSA-N
MW432.40 g/mol
LogP2.42
Rot. Bonds5

About (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137076148) has the molecular formula C20H16N8O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076148
Molecular FormulaC20H16N8O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C20H16N8O4/c1-2-32-14-8-6-11(7-9-14)18-15-16(12-4-3-5-13(10-12)28(30)31)22-23-19(29)17(15)21-20-24-25-26-27(18)20/h3-10,18H,2H2,1H3,(H,23,29)(H,21,24,26)/t18-/m1/s1
InChIKeyHBMNESBZABKHHR-GOSISDBHSA-N
XLogP2.42
TPSA153.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

8-(4-ethylphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135894712
8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135894725
8-(4-ethoxyphenyl)-10-(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715357
8-(4-ethoxyphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715387
10-(4-ethoxyphenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135648782
10-(4-chlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715416
(8S)-10-(3-methoxyphenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831252
(8R)-8-(4-ethylphenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831265
(8S)-10-(2,4-dichlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076311
(8R)-8-(4-chlorophenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831207
(8R)-8-(3-hydroxyphenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831235
8-(4-ethylphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715315

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137076148) is (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is CCOc1ccc([C@@H]2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is HBMNESBZABKHHR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16N8O4/c1-2-32-14-8-6-11(7-9-14)18-15-16(12-4-3-5-13(10-12)28(30)31)22-23-19(29)17(15)21-20-24-25-26-27(18)20/h3-10,18H,2H2,1H3,(H,23,29)(H,21,24,26)/t18-/m1/s1.
What are the key properties of (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 432.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 137076148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).