CID 176612355

C52H58Cl2FN7O5 — CID 176612355

IUPAC—
SMILESO=C1CCN(c2cncc3c(CCCCC4CCN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C52H58Cl2FN7O5/c53-34-16-19-39-41(28-34)58-49(66)52(39)44(37-12-7-13-40(54)45(37)55)46(60-51(52)23-4-1-5-24-51)47(64)57-35-17-14-33(15-18-35)48(65)61-25-20-31(21-26-61)8-2-3-9-32-10-6-11-36-38(32)29-56-30-42(36)62-27-22-43(63)59-50(62)67/h6-7,10-13,16,19,28-31,33,35,44,46,60H,1-5,8-9,14-15,17-18,20-27H2,(H,57,64)(H,58,66)(H,59,63,67)/t33?,35?,44-,46+,52+/m0/s1
InChIKeyUBKUCBRBCHXVPC-RJRVSFOSSA-N
MW950.98 g/mol
LogP9.10
Rot. Bonds10

About CID 176612355

CID 176612355 (PubChem CID 176612355) has the molecular formula C52H58Cl2FN7O5 and a molecular weight of 950.98 g/mol.

Molecular Properties

Compound NameCID 176612355
PubChem CID176612355
Molecular FormulaC52H58Cl2FN7O5
Molecular Weight950.98 g/mol
Exact Mass949.39
IUPAC Name—
SMILESO=C1CCN(c2cncc3c(CCCCC4CCN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc23)C(=O)N1
InChIInChI=1S/C52H58Cl2FN7O5/c53-34-16-19-39-41(28-34)58-49(66)52(39)44(37-12-7-13-40(54)45(37)55)46(60-51(52)23-4-1-5-24-51)47(64)57-35-17-14-33(15-18-35)48(65)61-25-20-31(21-26-61)8-2-3-9-32-10-6-11-36-38(32)29-56-30-42(36)62-27-22-43(63)59-50(62)67/h6-7,10-13,16,19,28-31,33,35,44,46,60H,1-5,8-9,14-15,17-18,20-27H2,(H,57,64)(H,58,66)(H,59,63,67)/t33?,35?,44-,46+,52+/m0/s1
InChIKeyUBKUCBRBCHXVPC-RJRVSFOSSA-N
XLogP9.10
TPSA152.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.98
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176612355?
The IUPAC name of CID 176612355 (CID 176612355) is not available.
What is the SMILES notation for CID 176612355?
The canonical SMILES for CID 176612355 is O=C1CCN(c2cncc3c(CCCCC4CCN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc23)C(=O)N1.
What is the InChIKey of CID 176612355?
The InChIKey is UBKUCBRBCHXVPC-RJRVSFOSSA-N. The full InChI is InChI=1S/C52H58Cl2FN7O5/c53-34-16-19-39-41(28-34)58-49(66)52(39)44(37-12-7-13-40(54)45(37)55)46(60-51(52)23-4-1-5-24-51)47(64)57-35-17-14-33(15-18-35)48(65)61-25-20-31(21-26-61)8-2-3-9-32-10-6-11-36-38(32)29-56-30-42(36)62-27-22-43(63)59-50(62)67/h6-7,10-13,16,19,28-31,33,35,44,46,60H,1-5,8-9,14-15,17-18,20-27H2,(H,57,64)(H,58,66)(H,59,63,67)/t33?,35?,44-,46+,52+/m0/s1.
What are the key properties of CID 176612355?
CID 176612355 has a molecular weight of 950.98 g/mol, XLogP of 9.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612355 is sourced from PubChem (CID 176612355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).