(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C24H21FN2O7 — CID 16741532

IUPAC(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1cc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]42)cc(OC)c1OC
InChIInChI=1S/C24H21FN2O7/c1-30-13-8-10(9-14(31-2)19(13)32-3)18-17-20-15-16(21(33-20)22(17)34-26-18)24(29)27(23(15)28)12-6-4-11(25)5-7-12/h4-9,15-17,20-22H,1-3H3/t15-,16+,17-,20-,21+,22-/m1/s1
InChIKeyXQGJEKHJUQIBGW-AZNOEYCNSA-N
MW468.44 g/mol
LogP2.16
Rot. Bonds5

About (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 16741532) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID16741532
Molecular FormulaC24H21FN2O7
Molecular Weight468.44 g/mol
Exact Mass468.13
IUPAC Name(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1cc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]42)cc(OC)c1OC
InChIInChI=1S/C24H21FN2O7/c1-30-13-8-10(9-14(31-2)19(13)32-3)18-17-20-15-16(21(33-20)22(17)34-26-18)24(29)27(23(15)28)12-6-4-11(25)5-7-12/h4-9,15-17,20-22H,1-3H3/t15-,16+,17-,20-,21+,22-/m1/s1
InChIKeyXQGJEKHJUQIBGW-AZNOEYCNSA-N
XLogP2.16
TPSA95.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 16741532) is (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1cc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]42)cc(OC)c1OC.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is XQGJEKHJUQIBGW-AZNOEYCNSA-N. The full InChI is InChI=1S/C24H21FN2O7/c1-30-13-8-10(9-14(31-2)19(13)32-3)18-17-20-15-16(21(33-20)22(17)34-26-18)24(29)27(23(15)28)12-6-4-11(25)5-7-12/h4-9,15-17,20-22H,1-3H3/t15-,16+,17-,20-,21+,22-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 468.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-10-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 16741532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).