CID 174086964

C31H28BClFN3O3 — CID 174086964

IUPAC—
SMILES[B]c1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(C)=O)cc3)NC3(CCCCC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1F
InChIInChI=1S/C31H28BClFN3O3/c1-17(38)18-8-11-20(12-9-18)35-28(39)27-25(21-6-5-7-23(32)26(21)34)31(30(37-27)14-3-2-4-15-30)22-13-10-19(33)16-24(22)36-29(31)40/h5-13,16,25,27,37H,2-4,14-15H2,1H3,(H,35,39)(H,36,40)/t25-,27+,31+/m0/s1
InChIKeyHKUWPGLXZCPTOC-ZRLKGHKBSA-N
MW555.85 g/mol
LogP4.76
Rot. Bonds4

About CID 174086964

CID 174086964 (PubChem CID 174086964) has the molecular formula C31H28BClFN3O3 and a molecular weight of 555.85 g/mol.

Molecular Properties

Compound NameCID 174086964
PubChem CID174086964
Molecular FormulaC31H28BClFN3O3
Molecular Weight555.85 g/mol
Exact Mass555.19
IUPAC Name—
SMILES[B]c1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(C)=O)cc3)NC3(CCCCC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1F
InChIInChI=1S/C31H28BClFN3O3/c1-17(38)18-8-11-20(12-9-18)35-28(39)27-25(21-6-5-7-23(32)26(21)34)31(30(37-27)14-3-2-4-15-30)22-13-10-19(33)16-24(22)36-29(31)40/h5-13,16,25,27,37H,2-4,14-15H2,1H3,(H,35,39)(H,36,40)/t25-,27+,31+/m0/s1
InChIKeyHKUWPGLXZCPTOC-ZRLKGHKBSA-N
XLogP4.76
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.85
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174086964?
The IUPAC name of CID 174086964 (CID 174086964) is not available.
What is the SMILES notation for CID 174086964?
The canonical SMILES for CID 174086964 is [B]c1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(C)=O)cc3)NC3(CCCCC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1F.
What is the InChIKey of CID 174086964?
The InChIKey is HKUWPGLXZCPTOC-ZRLKGHKBSA-N. The full InChI is InChI=1S/C31H28BClFN3O3/c1-17(38)18-8-11-20(12-9-18)35-28(39)27-25(21-6-5-7-23(32)26(21)34)31(30(37-27)14-3-2-4-15-30)22-13-10-19(33)16-24(22)36-29(31)40/h5-13,16,25,27,37H,2-4,14-15H2,1H3,(H,35,39)(H,36,40)/t25-,27+,31+/m0/s1.
What are the key properties of CID 174086964?
CID 174086964 has a molecular weight of 555.85 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174086964 is sourced from PubChem (CID 174086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).