(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H21FN4O4 — CID 44667790

IUPAC(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H21FN4O4/c28-18-10-8-16(9-11-18)14-30-15-24(33)31-23(27(30)34)13-21-20-6-1-2-7-22(20)29-25(21)26(31)17-4-3-5-19(12-17)32(35)36/h1-12,23,26,29H,13-15H2/t23-,26?/m1/s1
InChIKeyDRNIWGMOTRWLPP-GEPVFLLWSA-N
MW484.49 g/mol
LogP4.10
Rot. Bonds4

About (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 44667790) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID44667790
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C27H21FN4O4/c28-18-10-8-16(9-11-18)14-30-15-24(33)31-23(27(30)34)13-21-20-6-1-2-7-22(20)29-25(21)26(31)17-4-3-5-19(12-17)32(35)36/h1-12,23,26,29H,13-15H2/t23-,26?/m1/s1
InChIKeyDRNIWGMOTRWLPP-GEPVFLLWSA-N
XLogP4.10
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3772562
(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 41034319
6-(2-hydroxy-2-phenylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3367577
(2S,8R)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6575606
(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 98408037
6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3550832
(8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667919
N-hydroxy-3-[6-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzeneamine oxide
CID 163181954
2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3555349
6-butyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22619856
(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40872511
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327

Frequently Asked Questions

What is the IUPAC name of (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 44667790) is (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1.
What is the InChIKey of (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is DRNIWGMOTRWLPP-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H21FN4O4/c28-18-10-8-16(9-11-18)14-30-15-24(33)31-23(27(30)34)13-21-20-6-1-2-7-22(20)29-25(21)26(31)17-4-3-5-19(12-17)32(35)36/h1-12,23,26,29H,13-15H2/t23-,26?/m1/s1.
What are the key properties of (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 484.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 44667790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).