CID 90714549

C45H39B8BrFN7O9 — CID 90714549

IUPAC—
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C25H21FN4O5.C20H18BrN3O4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27);/t25-;20-;/m00./s1
InChIKeyKCXWLPJEXSFKET-AEDASDHPSA-N
MW1007.25 g/mol
LogP2.50
Rot. Bonds12

About CID 90714549

CID 90714549 (PubChem CID 90714549) has the molecular formula C45H39B8BrFN7O9 and a molecular weight of 1007.25 g/mol.

Molecular Properties

Compound NameCID 90714549
PubChem CID90714549
Molecular FormulaC45H39B8BrFN7O9
Molecular Weight1007.25 g/mol
Exact Mass1007.27
IUPAC Name—
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C25H21FN4O5.C20H18BrN3O4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27);/t25-;20-;/m00./s1
InChIKeyKCXWLPJEXSFKET-AEDASDHPSA-N
XLogP2.50
TPSA180.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001007.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90714549?
The IUPAC name of CID 90714549 (CID 90714549) is not available.
What is the SMILES notation for CID 90714549?
The canonical SMILES for CID 90714549 is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 90714549?
The InChIKey is KCXWLPJEXSFKET-AEDASDHPSA-N. The full InChI is InChI=1S/C25H21FN4O5.C20H18BrN3O4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);3-9H,10-11H2,1-2H3,(H,22,27);/t25-;20-;/m00./s1.
What are the key properties of CID 90714549?
CID 90714549 has a molecular weight of 1007.25 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90714549 is sourced from PubChem (CID 90714549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).