(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

C22H18N4O6 — CID 124828731

IUPAC(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
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(C)=O
InChIInChI=1S/C22H18N4O6/c1-11(27)19-17-18(20-14-6-4-3-5-12(14)10-23-25(19)20)22(29)24(21(17)28)15-9-13(26(30)31)7-8-16(15)32-2/h3-10,17-20H,1-2H3/t17-,18+,19-,20+/m1/s1
InChIKeyXFAYNBZCTHYGMB-WCIQWLHISA-N
MW434.41 g/mol
LogP2.07
Rot. Bonds4

About (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

(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 (PubChem CID 124828731) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124828731
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name(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
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(C)=O
InChIInChI=1S/C22H18N4O6/c1-11(27)19-17-18(20-14-6-4-3-5-12(14)10-23-25(19)20)22(29)24(21(17)28)15-9-13(26(30)31)7-8-16(15)32-2/h3-10,17-20H,1-2H3/t17-,18+,19-,20+/m1/s1
InChIKeyXFAYNBZCTHYGMB-WCIQWLHISA-N
XLogP2.07
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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,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,12S,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41021696
(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-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
(1R,11S,12R,16R)-14-(2,5-dimethoxyphenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124819479
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
11-(2,2-dimethylpropanoyl)-14-(2-methoxyphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3849779
11-(4-methoxybenzoyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3787670
(1R,11R,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124816372
tert-butyl (1S,11S,12R,16S)-14-(4-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 26917030

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=NN1[C@@H]2C(C)=O.
What is the InChIKey of (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?
The InChIKey is XFAYNBZCTHYGMB-WCIQWLHISA-N. The full InChI is InChI=1S/C22H18N4O6/c1-11(27)19-17-18(20-14-6-4-3-5-12(14)10-23-25(19)20)22(29)24(21(17)28)15-9-13(26(30)31)7-8-16(15)32-2/h3-10,17-20H,1-2H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124828731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).