bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

C40H36F2N6O6 — CID 67885862

IUPACbis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C)c2cc(F)ccc32)c2c(c3ccc(F)cc3n2C)C1=O
InChIInChI=1S/C40H36F2N6O6/c1-19-27(45-17-43-19)11-21-13-31(37-35(39(21)51)25-7-5-23(41)15-29(25)47(37)3)53-33(49)9-10-34(50)54-32-14-22(12-28-20(2)44-18-46-28)40(52)36-26-8-6-24(42)16-30(26)48(4)38(32)36/h5-10,15-18,21-22,31-32H,11-14H2,1-4H3,(H,43,45)(H,44,46)/b10-9-
InChIKeyRNDVCYIEDIXOJQ-KTKRTIGZSA-N
MW734.76 g/mol
LogP6.33
Rot. Bonds8

About bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885862) has the molecular formula C40H36F2N6O6 and a molecular weight of 734.76 g/mol. Its IUPAC name is bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885862
Molecular FormulaC40H36F2N6O6
Molecular Weight734.76 g/mol
Exact Mass734.27
IUPAC Namebis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C)c2cc(F)ccc32)c2c(c3ccc(F)cc3n2C)C1=O
InChIInChI=1S/C40H36F2N6O6/c1-19-27(45-17-43-19)11-21-13-31(37-35(39(21)51)25-7-5-23(41)15-29(25)47(37)3)53-33(49)9-10-34(50)54-32-14-22(12-28-20(2)44-18-46-28)40(52)36-26-8-6-24(42)16-30(26)48(4)38(32)36/h5-10,15-18,21-22,31-32H,11-14H2,1-4H3,(H,43,45)(H,44,46)/b10-9-
InChIKeyRNDVCYIEDIXOJQ-KTKRTIGZSA-N
XLogP6.33
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (CID 67885862) is bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is Cc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C)c2cc(F)ccc32)c2c(c3ccc(F)cc3n2C)C1=O.
What is the InChIKey of bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is RNDVCYIEDIXOJQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C40H36F2N6O6/c1-19-27(45-17-43-19)11-21-13-31(37-35(39(21)51)25-7-5-23(41)15-29(25)47(37)3)53-33(49)9-10-34(50)54-32-14-22(12-28-20(2)44-18-46-28)40(52)36-26-8-6-24(42)16-30(26)48(4)38(32)36/h5-10,15-18,21-22,31-32H,11-14H2,1-4H3,(H,43,45)(H,44,46)/b10-9-.
What are the key properties of bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 734.76 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-fluoro-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).