CID 162189791

C25H24B15FN5O2 — CID 162189791

IUPAC—
SMILESCCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H24FN5O2.B15/c1-4-29-14-22(18-6-8-19(26)9-7-18)31-24(32)20(28-25(29)31)11-17-5-10-21(23(12-17)33-3)30-13-16(2)27-15-30;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h5-13,15,22H,4,14H2,1-3H3;/b20-11-;
InChIKeyBRDNTRNTZFWLGA-FZLYBSHOSA-N
MW607.68 g/mol
LogP-1.77
Rot. Bonds11

About CID 162189791

CID 162189791 (PubChem CID 162189791) has the molecular formula C25H24B15FN5O2 and a molecular weight of 607.68 g/mol.

Molecular Properties

Compound NameCID 162189791
PubChem CID162189791
Molecular FormulaC25H24B15FN5O2
Molecular Weight607.68 g/mol
Exact Mass610.33
IUPAC Name—
SMILESCCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H24FN5O2.B15/c1-4-29-14-22(18-6-8-19(26)9-7-18)31-24(32)20(28-25(29)31)11-17-5-10-21(23(12-17)33-3)30-13-16(2)27-15-30;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h5-13,15,22H,4,14H2,1-3H3;/b20-11-;
InChIKeyBRDNTRNTZFWLGA-FZLYBSHOSA-N
XLogP-1.77
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162189791?
The IUPAC name of CID 162189791 (CID 162189791) is not available.
What is the SMILES notation for CID 162189791?
The canonical SMILES for CID 162189791 is CCN1CC(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 162189791?
The InChIKey is BRDNTRNTZFWLGA-FZLYBSHOSA-N. The full InChI is InChI=1S/C25H24FN5O2.B15/c1-4-29-14-22(18-6-8-19(26)9-7-18)31-24(32)20(28-25(29)31)11-17-5-10-21(23(12-17)33-3)30-13-16(2)27-15-30;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h5-13,15,22H,4,14H2,1-3H3;/b20-11-;.
What are the key properties of CID 162189791?
CID 162189791 has a molecular weight of 607.68 g/mol, XLogP of -1.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162189791 is sourced from PubChem (CID 162189791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).