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

C27H20N4O5 — CID 3395023

IUPAC11-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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccccc1
InChIInChI=1S/C27H20N4O5/c1-15-13-18(31(35)36)11-12-20(15)29-26(33)21-22(27(29)34)24(25(32)16-7-3-2-4-8-16)30-23(21)19-10-6-5-9-17(19)14-28-30/h2-14,21-24H,1H3
InChIKeyKJXRNJPGFYUPPB-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 3395023) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID3395023
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name11-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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccccc1
InChIInChI=1S/C27H20N4O5/c1-15-13-18(31(35)36)11-12-20(15)29-26(33)21-22(27(29)34)24(25(32)16-7-3-2-4-8-16)30-23(21)19-10-6-5-9-17(19)14-28-30/h2-14,21-24H,1H3
InChIKeyKJXRNJPGFYUPPB-UHFFFAOYSA-N
XLogP3.66
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.66
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
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
(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
(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
7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3796579
(1S,2R,6S,7R)-7-benzoyl-4-(2-methyl-4-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 27752068
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,11S,12R,16R)-14-ethyl-11-(3-nitrobenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98129704
(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-benzoyl-14-(2,4-dichlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124802500
11-benzoyl-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3846876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2C(C1=O)C1c3ccccc3C=NN1C2C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KJXRNJPGFYUPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5/c1-15-13-18(31(35)36)11-12-20(15)29-26(33)21-22(27(29)34)24(25(32)16-7-3-2-4-8-16)30-23(21)19-10-6-5-9-17(19)14-28-30/h2-14,21-24H,1H3.
What are the key properties of 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?
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 has a molecular weight of 480.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3395023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).