(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C29H21F3N4O6 — CID 44660529

IUPAC(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C=CN1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H21F3N4O6/c1-42-21-10-9-18(36(40)41)14-20(21)35-27(38)22-23(28(35)39)25(34-12-11-15-5-2-3-8-19(15)24(22)34)26(37)33-17-7-4-6-16(13-17)29(30,31)32/h2-14,22-25H,1H3,(H,33,37)/t22-,23+,24?,25-/m0/s1
InChIKeyZNOMBJXCCMRLER-NPZNXQLHSA-N
MW578.50 g/mol
LogP4.78
Rot. Bonds5

About (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 44660529) has the molecular formula C29H21F3N4O6 and a molecular weight of 578.50 g/mol. Its IUPAC name is (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID44660529
Molecular FormulaC29H21F3N4O6
Molecular Weight578.50 g/mol
Exact Mass578.14
IUPAC Name(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C=CN1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H21F3N4O6/c1-42-21-10-9-18(36(40)41)14-20(21)35-27(38)22-23(28(35)39)25(34-12-11-15-5-2-3-8-19(15)24(22)34)26(37)33-17-7-4-6-16(13-17)29(30,31)32/h2-14,22-25H,1H3,(H,33,37)/t22-,23+,24?,25-/m0/s1
InChIKeyZNOMBJXCCMRLER-NPZNXQLHSA-N
XLogP4.78
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 44660529) is (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C=CN1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is ZNOMBJXCCMRLER-NPZNXQLHSA-N. The full InChI is InChI=1S/C29H21F3N4O6/c1-42-21-10-9-18(36(40)41)14-20(21)35-27(38)22-23(28(35)39)25(34-12-11-15-5-2-3-8-19(15)24(22)34)26(37)33-17-7-4-6-16(13-17)29(30,31)32/h2-14,22-25H,1H3,(H,33,37)/t22-,23+,24?,25-/m0/s1.
What are the key properties of (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 578.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,16S)-14-(2-methoxy-5-nitrophenyl)-13,15-dioxo-N-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 44660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).