CID 156861023

C51H62Cl2FN9O5 — CID 156861023

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CC4)CC3)cc21
InChIInChI=1S/C51H62Cl2FN9O5/c1-49(2)17-19-50(20-18-49)51(35-12-9-32(52)28-36(35)57-47(51)67)41(34-16-21-55-44(53)42(34)54)43(59-50)46(66)56-33-10-6-31(7-11-33)29-62-25-23-61(24-26-62)22-4-5-30-8-13-37-39(27-30)60(3)48(68)63(37)38-14-15-40(64)58-45(38)65/h8-9,12-13,16,21,27-28,31,33,38,41,43,59H,4-7,10-11,14-15,17-20,22-26,29H2,1-3H3,(H,56,66)(H,57,67)(H,58,64,65)/t31?,33?,38?,41-,43+,51+/m0/s1
InChIKeyZGGUNQVKQXGJRU-LZYQLCBVSA-N
MW971.02 g/mol
LogP6.37
Rot. Bonds10

About CID 156861023

CID 156861023 (PubChem CID 156861023) has the molecular formula C51H62Cl2FN9O5 and a molecular weight of 971.02 g/mol.

Molecular Properties

Compound NameCID 156861023
PubChem CID156861023
Molecular FormulaC51H62Cl2FN9O5
Molecular Weight971.02 g/mol
Exact Mass969.42
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CC4)CC3)cc21
InChIInChI=1S/C51H62Cl2FN9O5/c1-49(2)17-19-50(20-18-49)51(35-12-9-32(52)28-36(35)57-47(51)67)41(34-16-21-55-44(53)42(34)54)43(59-50)46(66)56-33-10-6-31(7-11-33)29-62-25-23-61(24-26-62)22-4-5-30-8-13-37-39(27-30)60(3)48(68)63(37)38-14-15-40(64)58-45(38)65/h8-9,12-13,16,21,27-28,31,33,38,41,43,59H,4-7,10-11,14-15,17-20,22-26,29H2,1-3H3,(H,56,66)(H,57,67)(H,58,64,65)/t31?,33?,38?,41-,43+,51+/m0/s1
InChIKeyZGGUNQVKQXGJRU-LZYQLCBVSA-N
XLogP6.37
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.02
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156861023?
The IUPAC name of CID 156861023 (CID 156861023) is not available.
What is the SMILES notation for CID 156861023?
The canonical SMILES for CID 156861023 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CC4)CC3)cc21.
What is the InChIKey of CID 156861023?
The InChIKey is ZGGUNQVKQXGJRU-LZYQLCBVSA-N. The full InChI is InChI=1S/C51H62Cl2FN9O5/c1-49(2)17-19-50(20-18-49)51(35-12-9-32(52)28-36(35)57-47(51)67)41(34-16-21-55-44(53)42(34)54)43(59-50)46(66)56-33-10-6-31(7-11-33)29-62-25-23-61(24-26-62)22-4-5-30-8-13-37-39(27-30)60(3)48(68)63(37)38-14-15-40(64)58-45(38)65/h8-9,12-13,16,21,27-28,31,33,38,41,43,59H,4-7,10-11,14-15,17-20,22-26,29H2,1-3H3,(H,56,66)(H,57,67)(H,58,64,65)/t31?,33?,38?,41-,43+,51+/m0/s1.
What are the key properties of CID 156861023?
CID 156861023 has a molecular weight of 971.02 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156861023 is sourced from PubChem (CID 156861023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).