N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide

C19H14BrF5N2O2 — CID 86619616

About N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide

N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 86619616) has the molecular formula C19H14BrF5N2O2 and a molecular weight of 477.23 g/mol. Its IUPAC name is N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 86619616
• Molecular Formula: C19H14BrF5N2O2
• Molecular Weight: 477.23 g/mol
• Exact Mass: 476.02
• IUPAC Name: N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide
• SMILES: O=C(N[C@@H]1CCCN2c3cc(Br)c(F)cc3Oc3cc(F)ccc3[C@@H]12)C(F)(F)F
• InChI: InChI=1S/C19H14BrF5N2O2/c20-11-7-14-16(8-12(11)22)29-15-6-9(21)3-4-10(15)17-13(2-1-5-27(14)17)26-18(28)19(23,24)25/h3-4,6-8,13,17H,1-2,5H2,(H,26,28)/t13-,17+/m1/s1
• InChIKey: MJKACRFETPJNMA-DYVFJYSZSA-N
• XLogP: 5.22
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.23
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide (CID 86619616) is N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1CCCN2c3cc(Br)c(F)cc3Oc3cc(F)ccc3[C@@H]12)C(F)(F)F.

What is the InChIKey of N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?

The InChIKey is MJKACRFETPJNMA-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H14BrF5N2O2/c20-11-7-14-16(8-12(11)22)29-15-6-9(21)3-4-10(15)17-13(2-1-5-27(14)17)26-18(28)19(23,24)25/h3-4,6-8,13,17H,1-2,5H2,(H,26,28)/t13-,17+/m1/s1.

What are the key properties of N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide?

N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 477.23 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R,7S)-18-bromo-11,17-difluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86619616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).