CID 156861057

C48H46Cl2FN7O6 — CID 156861057

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21
InChIInChI=1S/C48H46Cl2FN7O6/c1-56-41-30(7-6-10-35(41)58(46(56)64)36-17-18-37(59)54-42(36)60)26-19-23-57(24-20-26)44(62)27-11-14-29(15-12-27)52-43(61)40-38(31-8-5-9-33(50)39(31)51)48(47(55-40)21-3-2-4-22-47)32-16-13-28(49)25-34(32)53-45(48)63/h5-16,25-26,36,38,40,55H,2-4,17-24H2,1H3,(H,52,61)(H,53,63)(H,54,59,60)/t36?,38-,40+,48+/m0/s1
InChIKeyRTTRSEXKKSEWFU-MGSQMXGRSA-N
MW906.84 g/mol
LogP7.07
Rot. Bonds6

About CID 156861057

CID 156861057 (PubChem CID 156861057) has the molecular formula C48H46Cl2FN7O6 and a molecular weight of 906.84 g/mol.

Molecular Properties

Compound NameCID 156861057
PubChem CID156861057
Molecular FormulaC48H46Cl2FN7O6
Molecular Weight906.84 g/mol
Exact Mass905.29
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21
InChIInChI=1S/C48H46Cl2FN7O6/c1-56-41-30(7-6-10-35(41)58(46(56)64)36-17-18-37(59)54-42(36)60)26-19-23-57(24-20-26)44(62)27-11-14-29(15-12-27)52-43(61)40-38(31-8-5-9-33(50)39(31)51)48(47(55-40)21-3-2-4-22-47)32-16-13-28(49)25-34(32)53-45(48)63/h5-16,25-26,36,38,40,55H,2-4,17-24H2,1H3,(H,52,61)(H,53,63)(H,54,59,60)/t36?,38-,40+,48+/m0/s1
InChIKeyRTTRSEXKKSEWFU-MGSQMXGRSA-N
XLogP7.07
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.84
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612079
CID 176612079
CID 175866251
CID 175866251
CID 156861014
CID 156861014
CID 176612274
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CID 138611911
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CID 176612218

Frequently Asked Questions

What is the IUPAC name of CID 156861057?
The IUPAC name of CID 156861057 (CID 156861057) is not available.
What is the SMILES notation for CID 156861057?
The canonical SMILES for CID 156861057 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(C(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)CC3)c21.
What is the InChIKey of CID 156861057?
The InChIKey is RTTRSEXKKSEWFU-MGSQMXGRSA-N. The full InChI is InChI=1S/C48H46Cl2FN7O6/c1-56-41-30(7-6-10-35(41)58(46(56)64)36-17-18-37(59)54-42(36)60)26-19-23-57(24-20-26)44(62)27-11-14-29(15-12-27)52-43(61)40-38(31-8-5-9-33(50)39(31)51)48(47(55-40)21-3-2-4-22-47)32-16-13-28(49)25-34(32)53-45(48)63/h5-16,25-26,36,38,40,55H,2-4,17-24H2,1H3,(H,52,61)(H,53,63)(H,54,59,60)/t36?,38-,40+,48+/m0/s1.
What are the key properties of CID 156861057?
CID 156861057 has a molecular weight of 906.84 g/mol, XLogP of 7.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156861057 is sourced from PubChem (CID 156861057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).