11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H19FN4O5 — CID 3915661

IUPAC11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H19FN4O5/c1-14-6-11-18(32(36)37)12-20(14)30-26(34)21-22(27(30)35)24(25(33)15-7-9-17(28)10-8-15)31-23(21)19-5-3-2-4-16(19)13-29-31/h2-13,21-24H,1H3
InChIKeyFIJHVXBCEJWKML-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.80
Rot. Bonds4

About 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3915661) has the molecular formula C27H19FN4O5 and a molecular weight of 498.47 g/mol. Its IUPAC name is 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID3915661
Molecular FormulaC27H19FN4O5
Molecular Weight498.47 g/mol
Exact Mass498.13
IUPAC Name11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H19FN4O5/c1-14-6-11-18(32(36)37)12-20(14)30-26(34)21-22(27(30)35)24(25(33)15-7-9-17(28)10-8-15)31-23(21)19-5-3-2-4-16(19)13-29-31/h2-13,21-24H,1H3
InChIKeyFIJHVXBCEJWKML-UHFFFAOYSA-N
XLogP3.80
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,11S,12R,16R)-11-benzoyl-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93140193
(1R,11S,12R,16S)-11-acetyl-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98206690
11-benzoyl-14-(2-methyl-4-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3395023
(1S,11S,12R,16S)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98511994
(1R,11S,12R,16R)-11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124820709
(1R,11R,12S,16R)-11-(4-fluorobenzoyl)-14-(2-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6584260
14-ethyl-11-(4-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 90486682
(1S,11R,12S,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 27858747
(1S,11S,12R,16R)-14-(2,4-dichlorophenyl)-11-(4-fluorobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124803056
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453855
(1R,11S,12R,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124828731
(1S,11R,12S,16R)-11-(4-fluorobenzoyl)-14-naphthalen-2-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 26892611

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3915661) is 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccc(F)cc1.
What is the InChIKey of 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is FIJHVXBCEJWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O5/c1-14-6-11-18(32(36)37)12-20(14)30-26(34)21-22(27(30)35)24(25(33)15-7-9-17(28)10-8-15)31-23(21)19-5-3-2-4-16(19)13-29-31/h2-13,21-24H,1H3.
What are the key properties of 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 498.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorobenzoyl)-14-(2-methyl-5-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3915661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).