CID 71077749

C37H35BrF2N2O5 — CID 71077749

IUPAC—
SMILESCOc1ccc(C(NC2=NCC(F)(F)[C@]3(C[C@@]4(CCCOC4)Oc4ccc(Br)cc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H35BrF2N2O5/c1-43-29-14-9-26(10-15-29)37(25-7-4-3-5-8-25,27-11-16-30(44-2)17-12-27)42-33-41-23-36(39,40)35(47-33)22-34(19-6-20-45-24-34)46-32-18-13-28(38)21-31(32)35/h3-5,7-18,21H,6,19-20,22-24H2,1-2H3,(H,41,42)/t34-,35-/m1/s1
InChIKeyWWMFNHABIYMEIE-VSJLXWSYSA-N
MW705.60 g/mol
LogP7.60
Rot. Bonds6

About CID 71077749

CID 71077749 (PubChem CID 71077749) has the molecular formula C37H35BrF2N2O5 and a molecular weight of 705.60 g/mol.

Molecular Properties

Compound NameCID 71077749
PubChem CID71077749
Molecular FormulaC37H35BrF2N2O5
Molecular Weight705.60 g/mol
Exact Mass704.17
IUPAC Name—
SMILESCOc1ccc(C(NC2=NCC(F)(F)[C@]3(C[C@@]4(CCCOC4)Oc4ccc(Br)cc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H35BrF2N2O5/c1-43-29-14-9-26(10-15-29)37(25-7-4-3-5-8-25,27-11-16-30(44-2)17-12-27)42-33-41-23-36(39,40)35(47-33)22-34(19-6-20-45-24-34)46-32-18-13-28(38)21-31(32)35/h3-5,7-18,21H,6,19-20,22-24H2,1-2H3,(H,41,42)/t34-,35-/m1/s1
InChIKeyWWMFNHABIYMEIE-VSJLXWSYSA-N
XLogP7.60
TPSA70.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.60
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71077749?
The IUPAC name of CID 71077749 (CID 71077749) is not available.
What is the SMILES notation for CID 71077749?
The canonical SMILES for CID 71077749 is COc1ccc(C(NC2=NCC(F)(F)[C@]3(C[C@@]4(CCCOC4)Oc4ccc(Br)cc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of CID 71077749?
The InChIKey is WWMFNHABIYMEIE-VSJLXWSYSA-N. The full InChI is InChI=1S/C37H35BrF2N2O5/c1-43-29-14-9-26(10-15-29)37(25-7-4-3-5-8-25,27-11-16-30(44-2)17-12-27)42-33-41-23-36(39,40)35(47-33)22-34(19-6-20-45-24-34)46-32-18-13-28(38)21-31(32)35/h3-5,7-18,21H,6,19-20,22-24H2,1-2H3,(H,41,42)/t34-,35-/m1/s1.
What are the key properties of CID 71077749?
CID 71077749 has a molecular weight of 705.60 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71077749 is sourced from PubChem (CID 71077749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).