(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

C28H21ClN4O6 — CID 124795526

IUPAC(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C28H21ClN4O6/c1-39-21-11-6-16(29)14-20(21)30-26(34)25-23-22(24-19-5-3-2-4-15(19)12-13-31(24)25)27(35)32(28(23)36)17-7-9-18(10-8-17)33(37)38/h2-14,22-25H,1H3,(H,30,34)/t22-,23-,24+,25+/m1/s1
InChIKeyJFFLXPGBKYMXLG-NGSHPTGOSA-N
MW544.95 g/mol
LogP4.41
Rot. Bonds5

About (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

(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 (PubChem CID 124795526) has the molecular formula C28H21ClN4O6 and a molecular weight of 544.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124795526
Molecular FormulaC28H21ClN4O6
Molecular Weight544.95 g/mol
Exact Mass544.11
IUPAC Name(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
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C28H21ClN4O6/c1-39-21-11-6-16(29)14-20(21)30-26(34)25-23-22(24-19-5-3-2-4-15(19)12-13-31(24)25)27(35)32(28(23)36)17-7-9-18(10-8-17)33(37)38/h2-14,22-25H,1H3,(H,30,34)/t22-,23-,24+,25+/m1/s1
InChIKeyJFFLXPGBKYMXLG-NGSHPTGOSA-N
XLogP4.41
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 54.41
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'}

Analyze (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 with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-14-(4-methylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 4041391
(1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-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 98178262
(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
(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-(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
(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
(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
(1S,11R,12R,16S)-11-(3-bromo-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 98455982
(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
(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
(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
(1S,11S,12R,16R)-14-(4-chlorophenyl)-11-(3,4-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124798681

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (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?
The InChIKey is JFFLXPGBKYMXLG-NGSHPTGOSA-N. The full InChI is InChI=1S/C28H21ClN4O6/c1-39-21-11-6-16(29)14-20(21)30-26(34)25-23-22(24-19-5-3-2-4-15(19)12-13-31(24)25)27(35)32(28(23)36)17-7-9-18(10-8-17)33(37)38/h2-14,22-25H,1H3,(H,30,34)/t22-,23-,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124795526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).