(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C22H17ClN2O3 — CID 98072911

IUPAC(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H17ClN2O3/c23-12-8-6-11(7-9-12)19-18-14-10-15(20(18)28-24-19)17-16(14)21(26)25(22(17)27)13-4-2-1-3-5-13/h1-9,14-18,20H,10H2/t14-,15-,16+,17-,18-,20+/m0/s1
InChIKeyMAAYCDPIHURLKL-HHVJRXKPSA-N
MW392.84 g/mol
LogP3.51
Rot. Bonds2

About (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 98072911) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID98072911
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1[C@@H]2[C@@H]3C[C@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H17ClN2O3/c23-12-8-6-11(7-9-12)19-18-14-10-15(20(18)28-24-19)17-16(14)21(26)25(22(17)27)13-4-2-1-3-5-13/h1-9,14-18,20H,10H2/t14-,15-,16+,17-,18-,20+/m0/s1
InChIKeyMAAYCDPIHURLKL-HHVJRXKPSA-N
XLogP3.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(1S,2R,6S,7R,8S,12S)-5-(4-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072854
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
(1S,2S,6S,7S,8R,12S)-5-(4-chlorophenyl)-10-[(E)-naphthalen-2-ylmethylideneamino]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 177441154
2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
CID 11907889
(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 99771203
10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 73402660
(1S,2R,6R,7S,8R,12S)-10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 125386785
10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4904097
[4-[(1R,2S,6R,7S,8S,12R)-5-(4-methylphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] acetate
CID 124771721

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 98072911) is (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4ON=C(c5ccc(Cl)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is MAAYCDPIHURLKL-HHVJRXKPSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-12-8-6-11(7-9-12)19-18-14-10-15(20(18)28-24-19)17-16(14)21(26)25(22(17)27)13-4-2-1-3-5-13/h1-9,14-18,20H,10H2/t14-,15-,16+,17-,18-,20+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 392.84 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 98072911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).