5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine

C71H49F4N3O2S2 — CID 163416033

IUPAC5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cc(C5=CCC(N(c6ccccc6F)c6ccccc6F)O5)c5c6ccccc6sc5c4c4c5sc6ccccc6c5c(C5CCC(N(c6ccccc6F)c6ccccc6F)O5)cc43)cc21
InChIInChI=1S/C71H49F4N3O2S2/c1-71(2)47-20-6-3-17-41(47)42-32-31-40(37-48(42)71)76-57-38-45(59-33-35-63(79-59)77(53-25-11-7-21-49(53)72)54-26-12-8-22-50(54)73)65-43-18-4-15-29-61(43)81-69(65)67(57)68-58(76)39-46(66-44-19-5-16-30-62(44)82-70(66)68)60-34-36-64(80-60)78(55-27-13-9-23-51(55)74)56-28-14-10-24-52(56)75/h3-33,37-39,60,63-64H,34-36H2,1-2H3
InChIKeyAEMRMRVXGHPXKS-UHFFFAOYSA-N
MW1116.32 g/mol
LogP20.32
Rot. Bonds9

About 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine

5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine (PubChem CID 163416033) has the molecular formula C71H49F4N3O2S2 and a molecular weight of 1116.32 g/mol. Its IUPAC name is 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine.

Molecular Properties

Compound Name5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine
PubChem CID163416033
Molecular FormulaC71H49F4N3O2S2
Molecular Weight1116.32 g/mol
Exact Mass1115.32
IUPAC Name5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(-n3c4cc(C5=CCC(N(c6ccccc6F)c6ccccc6F)O5)c5c6ccccc6sc5c4c4c5sc6ccccc6c5c(C5CCC(N(c6ccccc6F)c6ccccc6F)O5)cc43)cc21
InChIInChI=1S/C71H49F4N3O2S2/c1-71(2)47-20-6-3-17-41(47)42-32-31-40(37-48(42)71)76-57-38-45(59-33-35-63(79-59)77(53-25-11-7-21-49(53)72)54-26-12-8-22-50(54)73)65-43-18-4-15-29-61(43)81-69(65)67(57)68-58(76)39-46(66-44-19-5-16-30-62(44)82-70(66)68)60-34-36-64(80-60)78(55-27-13-9-23-51(55)74)56-28-14-10-24-52(56)75/h3-33,37-39,60,63-64H,34-36H2,1-2H3
InChIKeyAEMRMRVXGHPXKS-UHFFFAOYSA-N
XLogP20.32
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.32
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine?
The IUPAC name of 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine (CID 163416033) is 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine.
What is the SMILES notation for 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine?
The canonical SMILES for 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine is CC1(C)c2ccccc2-c2ccc(-n3c4cc(C5=CCC(N(c6ccccc6F)c6ccccc6F)O5)c5c6ccccc6sc5c4c4c5sc6ccccc6c5c(C5CCC(N(c6ccccc6F)c6ccccc6F)O5)cc43)cc21.
What is the InChIKey of 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine?
The InChIKey is AEMRMRVXGHPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49F4N3O2S2/c1-71(2)47-20-6-3-17-41(47)42-32-31-40(37-48(42)71)76-57-38-45(59-33-35-63(79-59)77(53-25-11-7-21-49(53)72)54-26-12-8-22-50(54)73)65-43-18-4-15-29-61(43)81-69(65)67(57)68-58(76)39-46(66-44-19-5-16-30-62(44)82-70(66)68)60-34-36-64(80-60)78(55-27-13-9-23-51(55)74)56-28-14-10-24-52(56)75/h3-33,37-39,60,63-64H,34-36H2,1-2H3.
What are the key properties of 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine?
5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine has a molecular weight of 1116.32 g/mol, XLogP of 20.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-(9,9-dimethylfluoren-2-yl)-18-[5-(2-fluoro-N-(2-fluorophenyl)anilino)oxolan-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-12-yl]-N,N-bis(2-fluorophenyl)-2,3-dihydrofuran-2-amine is sourced from PubChem (CID 163416033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).