CID 131988640

C48H47Cl2FN6O6 — CID 131988640

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H47Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-6,9,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41+,48+/m0/s1
InChIKeyRRSNDVCODIMOFX-MPKOGUQCSA-N
MW893.84 g/mol
LogP7.32
Rot. Bonds11

About CID 131988640

CID 131988640 (PubChem CID 131988640) has the molecular formula C48H47Cl2FN6O6 and a molecular weight of 893.84 g/mol.

Molecular Properties

Compound NameCID 131988640
PubChem CID131988640
Molecular FormulaC48H47Cl2FN6O6
Molecular Weight893.84 g/mol
Exact Mass892.29
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C48H47Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-6,9,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41+,48+/m0/s1
InChIKeyRRSNDVCODIMOFX-MPKOGUQCSA-N
XLogP7.32
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.84
LogP ≤ 57.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 131988640?
The IUPAC name of CID 131988640 (CID 131988640) is not available.
What is the SMILES notation for CID 131988640?
The canonical SMILES for CID 131988640 is O=C1CCC(N2Cc3c(CCCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 131988640?
The InChIKey is RRSNDVCODIMOFX-MPKOGUQCSA-N. The full InChI is InChI=1S/C48H47Cl2FN6O6/c49-29-16-19-34-36(25-29)54-46(63)48(34)39(32-12-8-13-35(50)40(32)51)41(56-47(48)22-4-2-5-23-47)44(61)53-30-17-14-28(15-18-30)42(59)52-24-6-1-3-9-27-10-7-11-31-33(27)26-57(45(31)62)37-20-21-38(58)55-43(37)60/h7-8,10-19,25,37,39,41,56H,1-6,9,20-24,26H2,(H,52,59)(H,53,61)(H,54,63)(H,55,58,60)/t37?,39-,41+,48+/m0/s1.
What are the key properties of CID 131988640?
CID 131988640 has a molecular weight of 893.84 g/mol, XLogP of 7.32, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131988640 is sourced from PubChem (CID 131988640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).