(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C27H20N4O5 — CID 51651077

IUPAC(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C27H20N4O5/c32-25(28-17-7-2-1-3-8-17)24-22-21(23-20-9-5-4-6-16(20)14-15-29(23)24)26(33)30(27(22)34)18-10-12-19(13-11-18)31(35)36/h1-15,21-24H,(H,28,32)/t21-,22-,23+,24+/m0/s1
InChIKeyVXNPWLSUMVHERL-CJRSTVEYSA-N
MW480.48 g/mol
LogP3.75
Rot. Bonds4

About (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 51651077) has the molecular formula C27H20N4O5 and a molecular weight of 480.48 g/mol. Its IUPAC name is (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID51651077
Molecular FormulaC27H20N4O5
Molecular Weight480.48 g/mol
Exact Mass480.14
IUPAC Name(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21
InChIInChI=1S/C27H20N4O5/c32-25(28-17-7-2-1-3-8-17)24-22-21(23-20-9-5-4-6-16(20)14-15-29(23)24)26(33)30(27(22)34)18-10-12-19(13-11-18)31(35)36/h1-15,21-24H,(H,28,32)/t21-,22-,23+,24+/m0/s1
InChIKeyVXNPWLSUMVHERL-CJRSTVEYSA-N
XLogP3.75
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41012190
(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
(1S,11R,12S,16S)-N-(2-chloro-5-nitrophenyl)-14-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98507146
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100848917
(1R,11S,12R,16R)-N-(5-chloro-2-methoxyphenyl)-14-(4-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124795526
N-(2-chloro-5-nitrophenyl)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3345514
14-(3-chlorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3767093
(1R,11S,12R,16S)-N-(4-methoxyphenyl)-13,15-dioxo-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 41000207
(1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98451971
14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3847485
(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41035186
(1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51669539

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (1S,11R,12S,16S)-14-(4-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 51651077) is (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-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 (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21.
What is the InChIKey of (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is VXNPWLSUMVHERL-CJRSTVEYSA-N. The full InChI is InChI=1S/C27H20N4O5/c32-25(28-17-7-2-1-3-8-17)24-22-21(23-20-9-5-4-6-16(20)14-15-29(23)24)26(33)30(27(22)34)18-10-12-19(13-11-18)31(35)36/h1-15,21-24H,(H,28,32)/t21-,22-,23+,24+/m0/s1.
What are the key properties of (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 51651077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).