CID 176612274

C55H64Cl2FN7O8 — CID 176612274

IUPAC—
SMILESO=C(O)CCCCCCCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(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/C55H64Cl2FN7O8/c56-35-16-19-38-40(31-35)60-52(72)55(38)46(37-10-9-11-39(57)47(37)58)48(62-54(55)25-6-4-7-26-54)50(70)59-36-17-13-33(14-18-36)51(71)63-28-23-32(24-29-63)34-15-20-41-43(30-34)64(27-8-3-1-2-5-12-45(67)68)53(73)65(41)42-21-22-44(66)61-49(42)69/h9-11,15-16,19-20,30-33,36,42,46,48,62H,1-8,12-14,17-18,21-29H2,(H,59,70)(H,60,72)(H,67,68)(H,61,66,69)/t33?,36?,42?,46-,48+,55+/m0/s1
InChIKeyPIOQHEHCIDVLGD-SSVQTHIGSA-N
MW1041.06 g/mol
LogP8.38
Rot. Bonds14

About CID 176612274

CID 176612274 (PubChem CID 176612274) has the molecular formula C55H64Cl2FN7O8 and a molecular weight of 1041.06 g/mol.

Molecular Properties

Compound NameCID 176612274
PubChem CID176612274
Molecular FormulaC55H64Cl2FN7O8
Molecular Weight1041.06 g/mol
Exact Mass1039.42
IUPAC Name—
SMILESO=C(O)CCCCCCCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(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/C55H64Cl2FN7O8/c56-35-16-19-38-40(31-35)60-52(72)55(38)46(37-10-9-11-39(57)47(37)58)48(62-54(55)25-6-4-7-26-54)50(70)59-36-17-13-33(14-18-36)51(71)63-28-23-32(24-29-63)34-15-20-41-43(30-34)64(27-8-3-1-2-5-12-45(67)68)53(73)65(41)42-21-22-44(66)61-49(42)69/h9-11,15-16,19-20,30-33,36,42,46,48,62H,1-8,12-14,17-18,21-29H2,(H,59,70)(H,60,72)(H,67,68)(H,61,66,69)/t33?,36?,42?,46-,48+,55+/m0/s1
InChIKeyPIOQHEHCIDVLGD-SSVQTHIGSA-N
XLogP8.38
TPSA200.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.06
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612079
CID 175866251
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CID 176612218
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CID 156861057
CID 175866228
CID 175866228
CID 156860594
CID 156860594
CID 146504973
CID 146504973
CID 176612299
CID 176612299
CID 170673400
CID 170673400
CID 171053366
CID 171053366
CID 156861014
CID 156861014
CID 176612355
CID 176612355

Frequently Asked Questions

What is the IUPAC name of CID 176612274?
The IUPAC name of CID 176612274 (CID 176612274) is not available.
What is the SMILES notation for CID 176612274?
The canonical SMILES for CID 176612274 is O=C(O)CCCCCCCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(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 176612274?
The InChIKey is PIOQHEHCIDVLGD-SSVQTHIGSA-N. The full InChI is InChI=1S/C55H64Cl2FN7O8/c56-35-16-19-38-40(31-35)60-52(72)55(38)46(37-10-9-11-39(57)47(37)58)48(62-54(55)25-6-4-7-26-54)50(70)59-36-17-13-33(14-18-36)51(71)63-28-23-32(24-29-63)34-15-20-41-43(30-34)64(27-8-3-1-2-5-12-45(67)68)53(73)65(41)42-21-22-44(66)61-49(42)69/h9-11,15-16,19-20,30-33,36,42,46,48,62H,1-8,12-14,17-18,21-29H2,(H,59,70)(H,60,72)(H,67,68)(H,61,66,69)/t33?,36?,42?,46-,48+,55+/m0/s1.
What are the key properties of CID 176612274?
CID 176612274 has a molecular weight of 1041.06 g/mol, XLogP of 8.38, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612274 is sourced from PubChem (CID 176612274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).