CID 175866251

C49H52Cl2FN7O8 — CID 175866251

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3(C(=O)O)CCN(C(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)cc21
InChIInChI=1S/C49H52Cl2FN7O8/c1-57-36-24-27(10-15-34(36)59(46(57)67)35-16-17-37(60)55-41(35)61)47(45(65)66)20-22-58(23-21-47)43(63)26-8-12-29(13-9-26)53-42(62)40-38(30-6-5-7-32(51)39(30)52)49(48(56-40)18-3-2-4-19-48)31-14-11-28(50)25-33(31)54-44(49)64/h5-7,10-11,14-15,24-26,29,35,38,40,56H,2-4,8-9,12-13,16-23H2,1H3,(H,53,62)(H,54,64)(H,65,66)(H,55,60,61)/t26?,29?,35?,38-,40+,49+/m0/s1
InChIKeySTZFCSUBDDBIHV-GSZVQIKASA-N
MW956.90 g/mol
LogP5.73
Rot. Bonds7

About CID 175866251

CID 175866251 (PubChem CID 175866251) has the molecular formula C49H52Cl2FN7O8 and a molecular weight of 956.90 g/mol.

Molecular Properties

Compound NameCID 175866251
PubChem CID175866251
Molecular FormulaC49H52Cl2FN7O8
Molecular Weight956.90 g/mol
Exact Mass955.32
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3(C(=O)O)CCN(C(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)cc21
InChIInChI=1S/C49H52Cl2FN7O8/c1-57-36-24-27(10-15-34(36)59(46(57)67)35-16-17-37(60)55-41(35)61)47(45(65)66)20-22-58(23-21-47)43(63)26-8-12-29(13-9-26)53-42(62)40-38(30-6-5-7-32(51)39(30)52)49(48(56-40)18-3-2-4-19-48)31-14-11-28(50)25-33(31)54-44(49)64/h5-7,10-11,14-15,24-26,29,35,38,40,56H,2-4,8-9,12-13,16-23H2,1H3,(H,53,62)(H,54,64)(H,65,66)(H,55,60,61)/t26?,29?,35?,38-,40+,49+/m0/s1
InChIKeySTZFCSUBDDBIHV-GSZVQIKASA-N
XLogP5.73
TPSA200.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.90
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 175866251 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176612218
CID 176612218
CID 176612079
CID 176612079
CID 176612274
CID 176612274
CID 175866228
CID 175866228
CID 156861014
CID 156861014
CID 176612299
CID 176612299
CID 156860594
CID 156860594
CID 156861057
CID 156861057
CID 156860945
CID 156860945
CID 146504973
CID 146504973
CID 171053366
CID 171053366
CID 170673520
CID 170673520

Frequently Asked Questions

What is the IUPAC name of CID 175866251?
The IUPAC name of CID 175866251 (CID 175866251) is not available.
What is the SMILES notation for CID 175866251?
The canonical SMILES for CID 175866251 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3(C(=O)O)CCN(C(=O)C4CCC(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)cc21.
What is the InChIKey of CID 175866251?
The InChIKey is STZFCSUBDDBIHV-GSZVQIKASA-N. The full InChI is InChI=1S/C49H52Cl2FN7O8/c1-57-36-24-27(10-15-34(36)59(46(57)67)35-16-17-37(60)55-41(35)61)47(45(65)66)20-22-58(23-21-47)43(63)26-8-12-29(13-9-26)53-42(62)40-38(30-6-5-7-32(51)39(30)52)49(48(56-40)18-3-2-4-19-48)31-14-11-28(50)25-33(31)54-44(49)64/h5-7,10-11,14-15,24-26,29,35,38,40,56H,2-4,8-9,12-13,16-23H2,1H3,(H,53,62)(H,54,64)(H,65,66)(H,55,60,61)/t26?,29?,35?,38-,40+,49+/m0/s1.
What are the key properties of CID 175866251?
CID 175866251 has a molecular weight of 956.90 g/mol, XLogP of 5.73, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175866251 is sourced from PubChem (CID 175866251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).