CID 131986970

C47H42Cl2FN7O6 — CID 131986970

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CCCCNC(=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/C47H42Cl2FN7O6/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/h7-8,10-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/t36?,38-,40+,47+/m0/s1
InChIKeyYXZHQOSCKVGJTB-FQWPNCNMSA-N
MW890.80 g/mol
LogP6.14
Rot. Bonds8

About CID 131986970

CID 131986970 (PubChem CID 131986970) has the molecular formula C47H42Cl2FN7O6 and a molecular weight of 890.80 g/mol.

Molecular Properties

Compound NameCID 131986970
PubChem CID131986970
Molecular FormulaC47H42Cl2FN7O6
Molecular Weight890.80 g/mol
Exact Mass889.26
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CCCCNC(=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/C47H42Cl2FN7O6/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/h7-8,10-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/t36?,38-,40+,47+/m0/s1
InChIKeyYXZHQOSCKVGJTB-FQWPNCNMSA-N
XLogP6.14
TPSA178.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.80
LogP ≤ 56.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131986970?
The IUPAC name of CID 131986970 (CID 131986970) is not available.
What is the SMILES notation for CID 131986970?
The canonical SMILES for CID 131986970 is O=C1CCC(N2Cc3c(C#CCCCNC(=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 131986970?
The InChIKey is YXZHQOSCKVGJTB-FQWPNCNMSA-N. The full InChI is InChI=1S/C47H42Cl2FN7O6/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/h7-8,10-17,23-24,36,38,40,56H,1-2,4-6,18-22,25H2,(H,51,59)(H,53,61)(H,54,63)(H,55,58,60)/t36?,38-,40+,47+/m0/s1.
What are the key properties of CID 131986970?
CID 131986970 has a molecular weight of 890.80 g/mol, XLogP of 6.14, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131986970 is sourced from PubChem (CID 131986970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).