(3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C31H29F2N3O5 — CID 163858480

About (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 163858480) has the molecular formula C31H29F2N3O5 and a molecular weight of 561.59 g/mol. Its IUPAC name is (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 163858480
• Molecular Formula: C31H29F2N3O5
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: C=C(C)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3C3CC(C3)c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
• InChI: InChI=1S/C31H29F2N3O5/c1-17(2)40-16-41-30-24(37)9-10-35-29(30)31(38)34-11-12-39-15-25(34)36(35)28-21-6-4-3-5-20(21)18-13-19(14-18)26-22(28)7-8-23(32)27(26)33/h3-10,18-19,25,28H,1,11-16H2,2H3/t18?,19?,25-,28-/m1/s1
• InChIKey: PALNEITYFXOTQI-COWWMKHPSA-N
• XLogP: 4.53
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 163858480) is (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C=C(C)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3C3CC(C3)c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.

What is the InChIKey of (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is PALNEITYFXOTQI-COWWMKHPSA-N. The full InChI is InChI=1S/C31H29F2N3O5/c1-17(2)40-16-41-30-24(37)9-10-35-29(30)31(38)34-11-12-39-15-25(34)36(35)28-21-6-4-3-5-20(21)18-13-19(14-18)26-22(28)7-8-23(32)27(26)33/h3-10,18-19,25,28H,1,11-16H2,2H3/t18?,19?,25-,28-/m1/s1.

What are the key properties of (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 561.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(8R)-3,4-difluoro-8-tetracyclo[13.1.1.02,7.09,14]heptadeca-2(7),3,5,9,11,13-hexaenyl]-11-(prop-1-en-2-yloxymethoxy)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 163858480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).