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

C21H16ClFN3O3+ — CID 7008385

IUPAC(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C21H15ClFN3O3/c22-13-9-11(5-6-14(13)23)26-20(28)15-16(21(26)29)18(19(24)27)25-8-7-10-3-1-2-4-12(10)17(15)25/h1-9,15-18H,(H2,24,27)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyVMBKIMCBAZTGFJ-MLHJIOFPSA-O
MW412.83 g/mol
LogP1.06
Rot. Bonds2

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

(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 7008385) has the molecular formula C21H16ClFN3O3+ and a molecular weight of 412.83 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
PubChem CID7008385
Molecular FormulaC21H16ClFN3O3+
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
SMILESNC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C21H15ClFN3O3/c22-13-9-11(5-6-14(13)23)26-20(28)15-16(21(26)29)18(19(24)27)25-8-7-10-3-1-2-4-12(10)17(15)25/h1-9,15-18H,(H2,24,27)/p+1/t15-,16+,17+,18-/m0/s1
InChIKeyVMBKIMCBAZTGFJ-MLHJIOFPSA-O
XLogP1.06
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide with MolForge

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Related Compounds

(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014480
(1S,11S,12R,16S)-11-acetyl-14-(4-chlorophenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7588406
(1S,11S,12R,16S)-11-acetyl-14-(3-chloro-4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357930
(1S,11S,12R,16R)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100905600
(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-11-(2,4-dichlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357948
(1R,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 11914417
(1R,11R,12S,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 40937273
(1S,11R,12R,16S)-11-acetyl-14-(2-methoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7079377
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014481
(1R,11S,12R,16S)-11-acetyl-14-(2,5-dimethoxyphenyl)-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 7086905
(1R,11R,12S,16S)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40893045
(1R,11S,12R,16R)-14-(3,5-dichlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124785258

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The IUPAC name of (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 7008385) is (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.
What is the SMILES notation for (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The canonical SMILES for (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12.
What is the InChIKey of (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
The InChIKey is VMBKIMCBAZTGFJ-MLHJIOFPSA-O. The full InChI is InChI=1S/C21H15ClFN3O3/c22-13-9-11(5-6-14(13)23)26-20(28)15-16(21(26)29)18(19(24)27)25-8-7-10-3-1-2-4-12(10)17(15)25/h1-9,15-18H,(H2,24,27)/p+1/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?
(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 7008385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).