(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C21H15ClN4O5 — CID 124779256

IUPAC(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15ClN4O5/c22-13-6-5-11(9-14(13)26(30)31)23-21(29)18-16-15(19(27)24-20(16)28)17-12-4-2-1-3-10(12)7-8-25(17)18/h1-9,15-18H,(H,23,29)(H,24,27,28)/t15-,16-,17-,18-/m1/s1
InChIKeyGUDLRFKUINIPKG-BRSBDYLESA-N
MW438.83 g/mol
LogP2.49
Rot. Bonds3

About (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124779256) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID124779256
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC Name(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESO=C1NC(=O)[C@@H]2[C@@H]1[C@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15ClN4O5/c22-13-6-5-11(9-14(13)26(30)31)23-21(29)18-16-15(19(27)24-20(16)28)17-12-4-2-1-3-10(12)7-8-25(17)18/h1-9,15-18H,(H,23,29)(H,24,27,28)/t15-,16-,17-,18-/m1/s1
InChIKeyGUDLRFKUINIPKG-BRSBDYLESA-N
XLogP2.49
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

(1R,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124779258
N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 4239511
(1S,11S,12R,16S)-N-(4-chloro-3-nitrophenyl)-14-(3,5-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 6358472
(1S,11S,12R,16R)-N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 6588070
N-(4-chloro-3-nitrophenyl)-14-(2-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3356895
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357016
(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
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-(2-chlorophenyl)-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 3809752
(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
N-(2-chloro-5-nitrophenyl)-14-cyclohexyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3542941
(1S,11S,12R,16R)-14-(2,5-dichlorophenyl)-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 98715082

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124779256) is (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-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,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is GUDLRFKUINIPKG-BRSBDYLESA-N. The full InChI is InChI=1S/C21H15ClN4O5/c22-13-6-5-11(9-14(13)26(30)31)23-21(29)18-16-15(19(27)24-20(16)28)17-12-4-2-1-3-10(12)7-8-25(17)18/h1-9,15-18H,(H,23,29)(H,24,27,28)/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 438.83 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R,16R)-N-(4-chloro-3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 124779256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).