CID 138611891

C47H44Cl2FN7O6 — CID 138611891

IUPAC—
SMILESO=C1CCC(N2Cc3c(/C=C/CCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H44Cl2FN7O6/c48-27-14-16-32-35(23-27)54-45(63)47(32)38(30-12-8-13-33(49)39(30)50)40(56-46(47)20-4-2-5-21-46)43(61)53-28-15-17-34(52-24-28)41(59)51-22-6-1-3-9-26-10-7-11-29-31(26)25-57(44(29)62)36-18-19-37(58)55-42(36)60/h3,7-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/b9-3+/t36?,38-,40+,47+/m0/s1
InChIKeyRHQVARVIARIOMY-TXMNJXGPSA-N
MW892.82 g/mol
LogP6.80
Rot. Bonds10

About CID 138611891

CID 138611891 (PubChem CID 138611891) has the molecular formula C47H44Cl2FN7O6 and a molecular weight of 892.82 g/mol.

Molecular Properties

Compound NameCID 138611891
PubChem CID138611891
Molecular FormulaC47H44Cl2FN7O6
Molecular Weight892.82 g/mol
Exact Mass891.27
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(/C=C/CCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H44Cl2FN7O6/c48-27-14-16-32-35(23-27)54-45(63)47(32)38(30-12-8-13-33(49)39(30)50)40(56-46(47)20-4-2-5-21-46)43(61)53-28-15-17-34(52-24-28)41(59)51-22-6-1-3-9-26-10-7-11-29-31(26)25-57(44(29)62)36-18-19-37(58)55-42(36)60/h3,7-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/b9-3+/t36?,38-,40+,47+/m0/s1
InChIKeyRHQVARVIARIOMY-TXMNJXGPSA-N
XLogP6.80
TPSA178.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.82
LogP ≤ 56.80
H-Bond Donors ≤ 55
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 138611891?
The IUPAC name of CID 138611891 (CID 138611891) is not available.
What is the SMILES notation for CID 138611891?
The canonical SMILES for CID 138611891 is O=C1CCC(N2Cc3c(/C=C/CCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 138611891?
The InChIKey is RHQVARVIARIOMY-TXMNJXGPSA-N. The full InChI is InChI=1S/C47H44Cl2FN7O6/c48-27-14-16-32-35(23-27)54-45(63)47(32)38(30-12-8-13-33(49)39(30)50)40(56-46(47)20-4-2-5-21-46)43(61)53-28-15-17-34(52-24-28)41(59)51-22-6-1-3-9-26-10-7-11-29-31(26)25-57(44(29)62)36-18-19-37(58)55-42(36)60/h3,7-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/b9-3+/t36?,38-,40+,47+/m0/s1.
What are the key properties of CID 138611891?
CID 138611891 has a molecular weight of 892.82 g/mol, XLogP of 6.80, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138611891 is sourced from PubChem (CID 138611891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).