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

C16H10N8O4 — CID 137076168

IUPAC(8R)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2ccco2)c2c1Nc1nnnn1[C@@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N8O4/c25-15-13-11(12(18-19-15)10-6-3-7-28-10)14(23-16(17-13)20-21-22-23)8-4-1-2-5-9(8)24(26)27/h1-7,14H,(H,19,25)(H,17,20,22)/t14-/m1/s1
InChIKeyOGOLFTTWMDJOKO-CQSZACIVSA-N
MW378.31 g/mol
LogP1.62
Rot. Bonds3

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

(8R)-10-(furan-2-yl)-8-(2-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 137076168) has the molecular formula C16H10N8O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is (8R)-10-(furan-2-yl)-8-(2-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)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076168
Molecular FormulaC16H10N8O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name(8R)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2ccco2)c2c1Nc1nnnn1[C@@H]2c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N8O4/c25-15-13-11(12(18-19-15)10-6-3-7-28-10)14(23-16(17-13)20-21-22-23)8-4-1-2-5-9(8)24(26)27/h1-7,14H,(H,19,25)(H,17,20,22)/t14-/m1/s1
InChIKeyOGOLFTTWMDJOKO-CQSZACIVSA-N
XLogP1.62
TPSA157.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.62
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)-10-(furan-2-yl)-8-(2-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

(8S)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157624
(8R)-10-(4-bromophenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157623
(8R)-10-(4-methoxyphenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076082
(8R)-8-(4-bromophenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831355
(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831359
(8S)-10-(4-chlorophenyl)-8-(2-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135831191
(8S)-8-(2-chlorophenyl)-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 135957208
(8R)-8-(2-chlorophenyl)-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 135920811
(8R)-10-(4-nitrophenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076141
(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
methyl (7S)-6-(furan-2-carbonyl)-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136831056
(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

Frequently Asked Questions

What is the IUPAC name of (8R)-10-(furan-2-yl)-8-(2-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)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137076168) is (8R)-10-(furan-2-yl)-8-(2-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)-10-(furan-2-yl)-8-(2-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)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is O=c1[nH]nc(-c2ccco2)c2c1Nc1nnnn1[C@@H]2c1ccccc1[N+](=O)[O-].
What is the InChIKey of (8R)-10-(furan-2-yl)-8-(2-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 OGOLFTTWMDJOKO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H10N8O4/c25-15-13-11(12(18-19-15)10-6-3-7-28-10)14(23-16(17-13)20-21-22-23)8-4-1-2-5-9(8)24(26)27/h1-7,14H,(H,19,25)(H,17,20,22)/t14-/m1/s1.
What are the key properties of (8R)-10-(furan-2-yl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-10-(furan-2-yl)-8-(2-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 378.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-10-(furan-2-yl)-8-(2-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 137076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).