CID 146505137

C50H53Cl2FN6O6 — CID 146505137

IUPAC—
SMILESO=C1CCC(N2Cc3c(/C=C\C4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H53Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/b11-10-/t39?,42-,44+,50+/m0/s1
InChIKeyAGAIOBUTXMKMJR-AVRSVXCRSA-N
MW923.91 g/mol
LogP7.12
Rot. Bonds7

About CID 146505137

CID 146505137 (PubChem CID 146505137) has the molecular formula C50H53Cl2FN6O6 and a molecular weight of 923.91 g/mol.

Molecular Properties

Compound NameCID 146505137
PubChem CID146505137
Molecular FormulaC50H53Cl2FN6O6
Molecular Weight923.91 g/mol
Exact Mass922.34
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(/C=C\C4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C50H53Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/b11-10-/t39?,42-,44+,50+/m0/s1
InChIKeyAGAIOBUTXMKMJR-AVRSVXCRSA-N
XLogP7.12
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.91
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 146461102
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CID 146505136
CID 146505136
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CID 138611911
CID 138611911
CID 162186663
CID 162186663
CID 172946225
CID 172946225
CID 158317809
CID 158317809
CID 146461115
CID 146461115
CID 154010944
CID 154010944
CID 167701315
CID 167701315
CID 156861014
CID 156861014

Frequently Asked Questions

What is the IUPAC name of CID 146505137?
The IUPAC name of CID 146505137 (CID 146505137) is not available.
What is the SMILES notation for CID 146505137?
The canonical SMILES for CID 146505137 is O=C1CCC(N2Cc3c(/C=C\C4CCN(C(=O)CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 146505137?
The InChIKey is AGAIOBUTXMKMJR-AVRSVXCRSA-N. The full InChI is InChI=1S/C50H53Cl2FN6O6/c51-32-12-13-36-38(27-32)54-48(65)50(36)42(34-8-5-9-37(52)43(34)53)44(56-49(50)20-2-1-3-21-49)47(64)58-24-18-30(19-25-58)26-41(61)57-22-16-29(17-23-57)10-11-31-6-4-7-33-35(31)28-59(46(33)63)39-14-15-40(60)55-45(39)62/h4-13,27,29-30,39,42,44,56H,1-3,14-26,28H2,(H,54,65)(H,55,60,62)/b11-10-/t39?,42-,44+,50+/m0/s1.
What are the key properties of CID 146505137?
CID 146505137 has a molecular weight of 923.91 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146505137 is sourced from PubChem (CID 146505137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).