CID 177004722

C29H25BF3N7O3 — CID 177004722

IUPAC—
SMILES[B]C(O)(Oc1nc(-c2c(OC)ncnc2C2CC2)nc2cccnc12)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H25BF3N7O3/c1-15(2)40-13-20(29(31,32)33)38-25(40)17-8-10-18(11-9-17)28(30,41)43-27-23-19(5-4-12-34-23)37-24(39-27)21-22(16-6-7-16)35-14-36-26(21)42-3/h4-5,8-16,41H,6-7H2,1-3H3
InChIKeyBYAZXGAKCCNZNI-UHFFFAOYSA-N
MW587.37 g/mol
LogP5.18
Rot. Bonds8

About CID 177004722

CID 177004722 (PubChem CID 177004722) has the molecular formula C29H25BF3N7O3 and a molecular weight of 587.37 g/mol.

Molecular Properties

Compound NameCID 177004722
PubChem CID177004722
Molecular FormulaC29H25BF3N7O3
Molecular Weight587.37 g/mol
Exact Mass587.21
IUPAC Name—
SMILES[B]C(O)(Oc1nc(-c2c(OC)ncnc2C2CC2)nc2cccnc12)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1
InChIInChI=1S/C29H25BF3N7O3/c1-15(2)40-13-20(29(31,32)33)38-25(40)17-8-10-18(11-9-17)28(30,41)43-27-23-19(5-4-12-34-23)37-24(39-27)21-22(16-6-7-16)35-14-36-26(21)42-3/h4-5,8-16,41H,6-7H2,1-3H3
InChIKeyBYAZXGAKCCNZNI-UHFFFAOYSA-N
XLogP5.18
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177004722?
The IUPAC name of CID 177004722 (CID 177004722) is not available.
What is the SMILES notation for CID 177004722?
The canonical SMILES for CID 177004722 is [B]C(O)(Oc1nc(-c2c(OC)ncnc2C2CC2)nc2cccnc12)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)cc1.
What is the InChIKey of CID 177004722?
The InChIKey is BYAZXGAKCCNZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BF3N7O3/c1-15(2)40-13-20(29(31,32)33)38-25(40)17-8-10-18(11-9-17)28(30,41)43-27-23-19(5-4-12-34-23)37-24(39-27)21-22(16-6-7-16)35-14-36-26(21)42-3/h4-5,8-16,41H,6-7H2,1-3H3.
What are the key properties of CID 177004722?
CID 177004722 has a molecular weight of 587.37 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177004722 is sourced from PubChem (CID 177004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).