CID 164979867

C56H67BBrF6N10O8 — CID 164979867

IUPAC—
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)n(C)c2)C1.O=C[B]N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1.O=c1ccc(C2CNCCC2(F)F)c[nH]1
InChIInChI=1S/C23H28F2N4O3.C12H15BrN2O2.C11H12BF2N2O2.C10H12F2N2O/c1-15(22(31)27-20-7-6-18(11-26-20)32-14-16-3-4-16)29-10-9-23(24,25)19(13-29)17-5-8-21(30)28(2)12-17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-11(14)3-4-16(12-7-17)6-9(11)8-1-2-10(18)15-5-8;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7/h5-8,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3,(H,26,27,31);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-2,5,7,9H,3-4,6H2,(H,15,18);1-2,5,8,13H,3-4,6H2,(H,14,15)/t15-,19+;;;/m0.../s1
InChIKeyHTHXRNAWSLSFKT-YIIULXDHSA-N
MW1212.92 g/mol
LogP7.31
Rot. Bonds16

About CID 164979867

CID 164979867 (PubChem CID 164979867) has the molecular formula C56H67BBrF6N10O8 and a molecular weight of 1212.92 g/mol.

Molecular Properties

Compound NameCID 164979867
PubChem CID164979867
Molecular FormulaC56H67BBrF6N10O8
Molecular Weight1212.92 g/mol
Exact Mass1211.43
IUPAC Name—
SMILESCC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)n(C)c2)C1.O=C[B]N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1.O=c1ccc(C2CNCCC2(F)F)c[nH]1
InChIInChI=1S/C23H28F2N4O3.C12H15BrN2O2.C11H12BF2N2O2.C10H12F2N2O/c1-15(22(31)27-20-7-6-18(11-26-20)32-14-16-3-4-16)29-10-9-23(24,25)19(13-29)17-5-8-21(30)28(2)12-17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-11(14)3-4-16(12-7-17)6-9(11)8-1-2-10(18)15-5-8;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7/h5-8,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3,(H,26,27,31);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-2,5,7,9H,3-4,6H2,(H,15,18);1-2,5,8,13H,3-4,6H2,(H,14,15)/t15-,19+;;;/m0.../s1
InChIKeyHTHXRNAWSLSFKT-YIIULXDHSA-N
XLogP7.31
TPSA225.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.92
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164979867?
The IUPAC name of CID 164979867 (CID 164979867) is not available.
What is the SMILES notation for CID 164979867?
The canonical SMILES for CID 164979867 is CC(Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)n(C)c2)C1.O=C[B]N1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1.O=c1ccc(C2CNCCC2(F)F)c[nH]1.
What is the InChIKey of CID 164979867?
The InChIKey is HTHXRNAWSLSFKT-YIIULXDHSA-N. The full InChI is InChI=1S/C23H28F2N4O3.C12H15BrN2O2.C11H12BF2N2O2.C10H12F2N2O/c1-15(22(31)27-20-7-6-18(11-26-20)32-14-16-3-4-16)29-10-9-23(24,25)19(13-29)17-5-8-21(30)28(2)12-17;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-11(14)3-4-16(12-7-17)6-9(11)8-1-2-10(18)15-5-8;11-10(12)3-4-13-6-8(10)7-1-2-9(15)14-5-7/h5-8,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3,(H,26,27,31);4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);1-2,5,7,9H,3-4,6H2,(H,15,18);1-2,5,8,13H,3-4,6H2,(H,14,15)/t15-,19+;;;/m0.../s1.
What are the key properties of CID 164979867?
CID 164979867 has a molecular weight of 1212.92 g/mol, XLogP of 7.31, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164979867 is sourced from PubChem (CID 164979867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).