CID 170673520

C49H50Cl2FN7O6 — CID 170673520

IUPAC—
SMILESCN(C(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F)c1ccc(C(=O)NCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C49H50Cl2FN7O6/c1-57(45(63)42-40(32-11-9-12-34(51)41(32)52)49(48(56-42)23-6-4-7-24-48)33-19-16-30(50)27-35(33)54-46(49)64)31-17-14-29(15-18-31)43(61)53-25-8-3-5-10-28-13-20-36-38(26-28)58(2)47(65)59(36)37-21-22-39(60)55-44(37)62/h9,11-20,26-27,37,40,42,56H,3-8,10,21-25H2,1-2H3,(H,53,61)(H,54,64)(H,55,60,62)/t37?,40-,42+,49+/m0/s1
InChIKeyHLUXWNIGTWSHFN-RUDMQBLVSA-N
MW922.89 g/mol
LogP7.22
Rot. Bonds11

About CID 170673520

CID 170673520 (PubChem CID 170673520) has the molecular formula C49H50Cl2FN7O6 and a molecular weight of 922.89 g/mol.

Molecular Properties

Compound NameCID 170673520
PubChem CID170673520
Molecular FormulaC49H50Cl2FN7O6
Molecular Weight922.89 g/mol
Exact Mass921.32
IUPAC Name—
SMILESCN(C(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F)c1ccc(C(=O)NCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C49H50Cl2FN7O6/c1-57(45(63)42-40(32-11-9-12-34(51)41(32)52)49(48(56-42)23-6-4-7-24-48)33-19-16-30(50)27-35(33)54-46(49)64)31-17-14-29(15-18-31)43(61)53-25-8-3-5-10-28-13-20-36-38(26-28)58(2)47(65)59(36)37-21-22-39(60)55-44(37)62/h9,11-20,26-27,37,40,42,56H,3-8,10,21-25H2,1-2H3,(H,53,61)(H,54,64)(H,55,60,62)/t37?,40-,42+,49+/m0/s1
InChIKeyHLUXWNIGTWSHFN-RUDMQBLVSA-N
XLogP7.22
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.89
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612079
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CID 167701315
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Frequently Asked Questions

What is the IUPAC name of CID 170673520?
The IUPAC name of CID 170673520 (CID 170673520) is not available.
What is the SMILES notation for CID 170673520?
The canonical SMILES for CID 170673520 is CN(C(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F)c1ccc(C(=O)NCCCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1.
What is the InChIKey of CID 170673520?
The InChIKey is HLUXWNIGTWSHFN-RUDMQBLVSA-N. The full InChI is InChI=1S/C49H50Cl2FN7O6/c1-57(45(63)42-40(32-11-9-12-34(51)41(32)52)49(48(56-42)23-6-4-7-24-48)33-19-16-30(50)27-35(33)54-46(49)64)31-17-14-29(15-18-31)43(61)53-25-8-3-5-10-28-13-20-36-38(26-28)58(2)47(65)59(36)37-21-22-39(60)55-44(37)62/h9,11-20,26-27,37,40,42,56H,3-8,10,21-25H2,1-2H3,(H,53,61)(H,54,64)(H,55,60,62)/t37?,40-,42+,49+/m0/s1.
What are the key properties of CID 170673520?
CID 170673520 has a molecular weight of 922.89 g/mol, XLogP of 7.22, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170673520 is sourced from PubChem (CID 170673520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).