5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C50H49F3N12O4 — CID 126704023

IUPAC5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(CC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)c(F)c5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C50H49F3N12O4/c1-27(66)30-12-8-28(9-13-30)23-64-41(39-43(58-64)62-25-49(2,3)56-47(62)60(6)45(39)68)54-33-16-18-35(51)32(20-33)21-38(67)31-14-10-29(11-15-31)24-65-42(55-34-17-19-36(52)37(53)22-34)40-44(59-65)63-26-50(4,5)57-48(63)61(7)46(40)69/h8-20,22,27,54-55,66H,21,23-26H2,1-7H3
InChIKeyZPTQSMBCXXHMLH-UHFFFAOYSA-N
MW939.02 g/mol
LogP7.64
Rot. Bonds12

About 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 126704023) has the molecular formula C50H49F3N12O4 and a molecular weight of 939.02 g/mol. Its IUPAC name is 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID126704023
Molecular FormulaC50H49F3N12O4
Molecular Weight939.02 g/mol
Exact Mass938.40
IUPAC Name5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(CC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)c(F)c5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
InChIInChI=1S/C50H49F3N12O4/c1-27(66)30-12-8-28(9-13-30)23-64-41(39-43(58-64)62-25-49(2,3)56-47(62)60(6)45(39)68)54-33-16-18-35(51)32(20-33)21-38(67)31-14-10-29(11-15-31)24-65-42(55-34-17-19-36(52)37(53)22-34)40-44(59-65)63-26-50(4,5)57-48(63)61(7)46(40)69/h8-20,22,27,54-55,66H,21,23-26H2,1-7H3
InChIKeyZPTQSMBCXXHMLH-UHFFFAOYSA-N
XLogP7.64
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.02
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 126704023) is 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)c(CC(=O)c4ccc(Cn5nc6c(c5Nc5ccc(F)c(F)c5)C(=O)N(C)C5=NC(C)(C)CN56)cc4)c2)C(=O)N(C)C2=NC(C)(C)CN23)cc1.
What is the InChIKey of 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is ZPTQSMBCXXHMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49F3N12O4/c1-27(66)30-12-8-28(9-13-30)23-64-41(39-43(58-64)62-25-49(2,3)56-47(62)60(6)45(39)68)54-33-16-18-35(51)32(20-33)21-38(67)31-14-10-29(11-15-31)24-65-42(55-34-17-19-36(52)37(53)22-34)40-44(59-65)63-26-50(4,5)57-48(63)61(7)46(40)69/h8-20,22,27,54-55,66H,21,23-26H2,1-7H3.
What are the key properties of 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 939.02 g/mol, XLogP of 7.64, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[4-[[5-(3,4-difluoroanilino)-8,11,11-trimethyl-7-oxo-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-4-yl]methyl]phenyl]-2-oxoethyl]-4-fluoroanilino]-4-[[4-(1-hydroxyethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 126704023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).