(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

C24H20ClFN2O5 — CID 125386785

IUPAC(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
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C24H20ClFN2O5/c1-31-16-6-3-10(7-17(16)32-2)21-20-12-9-13(22(20)33-27-21)19-18(12)23(29)28(24(19)30)11-4-5-15(26)14(25)8-11/h3-8,12-13,18-20,22H,9H2,1-2H3/t12-,13+,18-,19+,20-,22-/m1/s1
InChIKeyYWXVXWZPLRKFML-HWYLAHSESA-N
MW470.88 g/mol
LogP3.67
Rot. Bonds4

About (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

(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 (PubChem CID 125386785) has the molecular formula C24H20ClFN2O5 and a molecular weight of 470.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125386785
Molecular FormulaC24H20ClFN2O5
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name(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
SMILESCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1OC
InChIInChI=1S/C24H20ClFN2O5/c1-31-16-6-3-10(7-17(16)32-2)21-20-12-9-13(22(20)33-27-21)19-18(12)23(29)28(24(19)30)11-4-5-15(26)14(25)8-11/h3-8,12-13,18-20,22H,9H2,1-2H3/t12-,13+,18-,19+,20-,22-/m1/s1
InChIKeyYWXVXWZPLRKFML-HWYLAHSESA-N
XLogP3.67
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aR,4R,4aR,7aS,8R,8aR)-6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4a,7a,8,8a-tetrahydro-3aH-4,8-methano[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione
CID 12005624
(3aR,4R,4aR,7aS,8R,8aR)-6-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-4a,7a,8,8a-tetrahydro-3aH-4,8-methano[1,2]oxazolo[4,5-f]isoindole-5,7(4H,6H)-dione
CID 12005628
10-(3-Chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4860350
5-(4-Phenylmethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4886263
10-(3-Chloro-4-fluorophenyl)-5-(4-prop-2-enoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4887716
2-[4-[9,11-Dioxo-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
CID 4888202
2-[2-[10-(3-Chloro-4-fluorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]phenoxy]acetonitrile
CID 4889401
10-(3-Chloro-4-fluorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4891219
10-(3-Chloro-4-fluorophenyl)-5-(4-phenylmethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4891756
5-(3,4-Dimethoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4893767
10-(3-Chloro-4-fluorophenyl)-5-(2,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4899233
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@H]45)[C@H]23)cc1OC.
What is the InChIKey of (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?
The InChIKey is YWXVXWZPLRKFML-HWYLAHSESA-N. The full InChI is InChI=1S/C24H20ClFN2O5/c1-31-16-6-3-10(7-17(16)32-2)21-20-12-9-13(22(20)33-27-21)19-18(12)23(29)28(24(19)30)11-4-5-15(26)14(25)8-11/h3-8,12-13,18-20,22H,9H2,1-2H3/t12-,13+,18-,19+,20-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).