CID 167537574

C50H48Cl2FN5O7 — CID 167537574

IUPAC—
SMILESC=C1CCC(N2C(=O)c3cccc(CCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H48Cl2FN5O7/c1-28-15-22-38(44(60)54-28)58-46(62)33-11-5-9-30(40(33)47(58)63)10-7-25-65-26-8-14-39(59)29-16-19-32(20-17-29)55-45(61)43-41(34-12-6-13-36(52)42(34)53)50(49(57-43)23-3-2-4-24-49)35-21-18-31(51)27-37(35)56-48(50)64/h5-6,9,11-13,16-21,27,38,41,43,57H,1-4,7-8,10,14-15,22-26H2,(H,54,60)(H,55,61)(H,56,64)/t38?,41-,43+,50+/m0/s1
InChIKeyGLNYAMHMWGRRJR-UQWOJDIJSA-N
MW920.87 g/mol
LogP8.42
Rot. Bonds13

About CID 167537574

CID 167537574 (PubChem CID 167537574) has the molecular formula C50H48Cl2FN5O7 and a molecular weight of 920.87 g/mol.

Molecular Properties

Compound NameCID 167537574
PubChem CID167537574
Molecular FormulaC50H48Cl2FN5O7
Molecular Weight920.87 g/mol
Exact Mass919.29
IUPAC Name—
SMILESC=C1CCC(N2C(=O)c3cccc(CCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C50H48Cl2FN5O7/c1-28-15-22-38(44(60)54-28)58-46(62)33-11-5-9-30(40(33)47(58)63)10-7-25-65-26-8-14-39(59)29-16-19-32(20-17-29)55-45(61)43-41(34-12-6-13-36(52)42(34)53)50(49(57-43)23-3-2-4-24-49)35-21-18-31(51)27-37(35)56-48(50)64/h5-6,9,11-13,16-21,27,38,41,43,57H,1-4,7-8,10,14-15,22-26H2,(H,54,60)(H,55,61)(H,56,64)/t38?,41-,43+,50+/m0/s1
InChIKeyGLNYAMHMWGRRJR-UQWOJDIJSA-N
XLogP8.42
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167537574?
The IUPAC name of CID 167537574 (CID 167537574) is not available.
What is the SMILES notation for CID 167537574?
The canonical SMILES for CID 167537574 is C=C1CCC(N2C(=O)c3cccc(CCCOCCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of CID 167537574?
The InChIKey is GLNYAMHMWGRRJR-UQWOJDIJSA-N. The full InChI is InChI=1S/C50H48Cl2FN5O7/c1-28-15-22-38(44(60)54-28)58-46(62)33-11-5-9-30(40(33)47(58)63)10-7-25-65-26-8-14-39(59)29-16-19-32(20-17-29)55-45(61)43-41(34-12-6-13-36(52)42(34)53)50(49(57-43)23-3-2-4-24-49)35-21-18-31(51)27-37(35)56-48(50)64/h5-6,9,11-13,16-21,27,38,41,43,57H,1-4,7-8,10,14-15,22-26H2,(H,54,60)(H,55,61)(H,56,64)/t38?,41-,43+,50+/m0/s1.
What are the key properties of CID 167537574?
CID 167537574 has a molecular weight of 920.87 g/mol, XLogP of 8.42, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167537574 is sourced from PubChem (CID 167537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).