CID 175866228

C51H59Cl2FN8O7 — CID 175866228

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)[C@H](C(=O)O)C3)cc21
InChIInChI=1S/C51H59Cl2FN8O7/c1-59-39-25-29(12-17-37(39)62(49(59)69)38-18-19-41(63)57-45(38)64)7-6-22-60-23-24-61(40(28-60)47(66)67)27-30-10-14-32(15-11-30)55-46(65)44-42(33-8-5-9-35(53)43(33)54)51(50(58-44)20-3-2-4-21-50)34-16-13-31(52)26-36(34)56-48(51)68/h5,8-9,12-13,16-17,25-26,30,32,38,40,42,44,58H,2-4,6-7,10-11,14-15,18-24,27-28H2,1H3,(H,55,65)(H,56,68)(H,66,67)(H,57,63,64)/t30?,32?,38?,40-,42-,44+,51+/m0/s1
InChIKeyVSBNVVGJSGUSIU-CBARWEJISA-N
MW985.99 g/mol
LogP5.79
Rot. Bonds11

About CID 175866228

CID 175866228 (PubChem CID 175866228) has the molecular formula C51H59Cl2FN8O7 and a molecular weight of 985.99 g/mol.

Molecular Properties

Compound NameCID 175866228
PubChem CID175866228
Molecular FormulaC51H59Cl2FN8O7
Molecular Weight985.99 g/mol
Exact Mass984.39
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)[C@H](C(=O)O)C3)cc21
InChIInChI=1S/C51H59Cl2FN8O7/c1-59-39-25-29(12-17-37(39)62(49(59)69)38-18-19-41(63)57-45(38)64)7-6-22-60-23-24-61(40(28-60)47(66)67)27-30-10-14-32(15-11-30)55-46(65)44-42(33-8-5-9-35(53)43(33)54)51(50(58-44)20-3-2-4-21-50)34-16-13-31(52)26-36(34)56-48(51)68/h5,8-9,12-13,16-17,25-26,30,32,38,40,42,44,58H,2-4,6-7,10-11,14-15,18-24,27-28H2,1H3,(H,55,65)(H,56,68)(H,66,67)(H,57,63,64)/t30?,32?,38?,40-,42-,44+,51+/m0/s1
InChIKeyVSBNVVGJSGUSIU-CBARWEJISA-N
XLogP5.79
TPSA187.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.99
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612218
CID 156861014
CID 156861014
CID 156861023
CID 156861023
CID 176612079
CID 176612079
CID 175866251
CID 175866251
CID 156860594
CID 156860594
CID 170673520
CID 170673520
CID 156860945
CID 156860945
CID 176612274
CID 176612274
CID 171053366
CID 171053366
CID 176612299
CID 176612299
CID 156861057
CID 156861057

Frequently Asked Questions

What is the IUPAC name of CID 175866228?
The IUPAC name of CID 175866228 (CID 175866228) is not available.
What is the SMILES notation for CID 175866228?
The canonical SMILES for CID 175866228 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)[C@H](C(=O)O)C3)cc21.
What is the InChIKey of CID 175866228?
The InChIKey is VSBNVVGJSGUSIU-CBARWEJISA-N. The full InChI is InChI=1S/C51H59Cl2FN8O7/c1-59-39-25-29(12-17-37(39)62(49(59)69)38-18-19-41(63)57-45(38)64)7-6-22-60-23-24-61(40(28-60)47(66)67)27-30-10-14-32(15-11-30)55-46(65)44-42(33-8-5-9-35(53)43(33)54)51(50(58-44)20-3-2-4-21-50)34-16-13-31(52)26-36(34)56-48(51)68/h5,8-9,12-13,16-17,25-26,30,32,38,40,42,44,58H,2-4,6-7,10-11,14-15,18-24,27-28H2,1H3,(H,55,65)(H,56,68)(H,66,67)(H,57,63,64)/t30?,32?,38?,40-,42-,44+,51+/m0/s1.
What are the key properties of CID 175866228?
CID 175866228 has a molecular weight of 985.99 g/mol, XLogP of 5.79, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175866228 is sourced from PubChem (CID 175866228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).