CID 178164229

C44H58BF2N13O4S — CID 178164229

IUPAC—
SMILESC=CNCCC=O.CC.[B]C(O)(C1CCCN(S(=O)c2ccc(Nc3nc4c(OC(C)C)c(-c5cn[nH]c5)ncn4n3)c(F)c2)C1)N1CCC(c2ccc3c(NC)nn(C)c3c2F)CC1
InChIInChI=1S/C37H43BF2N12O3S.C5H9NO.C2H6/c1-21(2)55-33-31(23-17-43-44-18-23)42-20-52-35(33)46-36(48-52)45-29-10-7-25(16-28(29)39)56(54)51-13-5-6-24(19-51)37(38,53)50-14-11-22(12-15-50)26-8-9-27-32(30(26)40)49(4)47-34(27)41-3;1-2-6-4-3-5-7;1-2/h7-10,16-18,20-22,24,53H,5-6,11-15,19H2,1-4H3,(H,41,47)(H,43,44)(H,45,48);2,5-6H,1,3-4H2;1-2H3
InChIKeyFIQYROAYJZATGN-UHFFFAOYSA-N
MW913.91 g/mol
LogP6.02
Rot. Bonds15

About CID 178164229

CID 178164229 (PubChem CID 178164229) has the molecular formula C44H58BF2N13O4S and a molecular weight of 913.91 g/mol.

Molecular Properties

Compound NameCID 178164229
PubChem CID178164229
Molecular FormulaC44H58BF2N13O4S
Molecular Weight913.91 g/mol
Exact Mass913.45
IUPAC Name—
SMILESC=CNCCC=O.CC.[B]C(O)(C1CCCN(S(=O)c2ccc(Nc3nc4c(OC(C)C)c(-c5cn[nH]c5)ncn4n3)c(F)c2)C1)N1CCC(c2ccc3c(NC)nn(C)c3c2F)CC1
InChIInChI=1S/C37H43BF2N12O3S.C5H9NO.C2H6/c1-21(2)55-33-31(23-17-43-44-18-23)42-20-52-35(33)46-36(48-52)45-29-10-7-25(16-28(29)39)56(54)51-13-5-6-24(19-51)37(38,53)50-14-11-22(12-15-50)26-8-9-27-32(30(26)40)49(4)47-34(27)41-3;1-2-6-4-3-5-7;1-2/h7-10,16-18,20-22,24,53H,5-6,11-15,19H2,1-4H3,(H,41,47)(H,43,44)(H,45,48);2,5-6H,1,3-4H2;1-2H3
InChIKeyFIQYROAYJZATGN-UHFFFAOYSA-N
XLogP6.02
TPSA195.75 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.91
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze CID 178164229 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 178164229?
The IUPAC name of CID 178164229 (CID 178164229) is not available.
What is the SMILES notation for CID 178164229?
The canonical SMILES for CID 178164229 is C=CNCCC=O.CC.[B]C(O)(C1CCCN(S(=O)c2ccc(Nc3nc4c(OC(C)C)c(-c5cn[nH]c5)ncn4n3)c(F)c2)C1)N1CCC(c2ccc3c(NC)nn(C)c3c2F)CC1.
What is the InChIKey of CID 178164229?
The InChIKey is FIQYROAYJZATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43BF2N12O3S.C5H9NO.C2H6/c1-21(2)55-33-31(23-17-43-44-18-23)42-20-52-35(33)46-36(48-52)45-29-10-7-25(16-28(29)39)56(54)51-13-5-6-24(19-51)37(38,53)50-14-11-22(12-15-50)26-8-9-27-32(30(26)40)49(4)47-34(27)41-3;1-2-6-4-3-5-7;1-2/h7-10,16-18,20-22,24,53H,5-6,11-15,19H2,1-4H3,(H,41,47)(H,43,44)(H,45,48);2,5-6H,1,3-4H2;1-2H3.
What are the key properties of CID 178164229?
CID 178164229 has a molecular weight of 913.91 g/mol, XLogP of 6.02, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178164229 is sourced from PubChem (CID 178164229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).