CID 176959046

C24H23B3ClFN6O2 — CID 176959046

IUPAC—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCO)-c2c1c(Cl)nn2CC
InChIInChI=1S/C24H23B3ClFN6O2/c1-4-35-20-12-7-17(22(32-9-12)33-11-36)37-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1
InChIKeyPKGLDDQURDVAFD-RTEXQHQTSA-N
MW514.38 g/mol
LogP2.41
Rot. Bonds4

About CID 176959046

CID 176959046 (PubChem CID 176959046) has the molecular formula C24H23B3ClFN6O2 and a molecular weight of 514.38 g/mol.

Molecular Properties

Compound NameCID 176959046
PubChem CID176959046
Molecular FormulaC24H23B3ClFN6O2
Molecular Weight514.38 g/mol
Exact Mass514.18
IUPAC Name—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCO)-c2c1c(Cl)nn2CC
InChIInChI=1S/C24H23B3ClFN6O2/c1-4-35-20-12-7-17(22(32-9-12)33-11-36)37-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1
InChIKeyPKGLDDQURDVAFD-RTEXQHQTSA-N
XLogP2.41
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176959046?
The IUPAC name of CID 176959046 (CID 176959046) is not available.
What is the SMILES notation for CID 176959046?
The canonical SMILES for CID 176959046 is [B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@]([B])(C)Oc2cc(cnc2NCO)-c2c1c(Cl)nn2CC.
What is the InChIKey of CID 176959046?
The InChIKey is PKGLDDQURDVAFD-RTEXQHQTSA-N. The full InChI is InChI=1S/C24H23B3ClFN6O2/c1-4-35-20-12-7-17(22(32-9-12)33-11-36)37-23(2,25)15-8-13(29)5-6-14(15)19(30)16(10-31-3)24(26,27)18(20)21(28)34-35/h5-10,36H,4,11,30H2,1-3H3,(H,32,33)/b19-16+,31-10+/t23-/m1/s1.
What are the key properties of CID 176959046?
CID 176959046 has a molecular weight of 514.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959046 is sourced from PubChem (CID 176959046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).