CID 131999524

C51H51Cl2FN8O6 — CID 131999524

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCc4cnn(CCCNC(=O)c5ccc(NC(O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H51Cl2FN8O6/c52-32-15-18-37-39(25-32)58-49(68)51(37)42(35-9-5-10-38(53)43(35)54)44(60-50(51)21-2-1-3-22-50)47(66)57-33-16-13-31(14-17-33)45(64)55-23-6-24-61-27-29(26-56-61)11-12-30-7-4-8-34-36(30)28-62(48(34)67)40-19-20-41(63)59-46(40)65/h4-5,7-10,13-18,25-27,40,42,44,47,57,60,66H,1-3,6,11-12,19-24,28H2,(H,55,64)(H,58,68)(H,59,63,65)/t40?,42-,44+,47?,51+/m0/s1
InChIKeyQJPCNLGZBHXCBH-GWVNJDDUSA-N
MW961.92 g/mol
LogP6.77
Rot. Bonds13

About CID 131999524

CID 131999524 (PubChem CID 131999524) has the molecular formula C51H51Cl2FN8O6 and a molecular weight of 961.92 g/mol.

Molecular Properties

Compound NameCID 131999524
PubChem CID131999524
Molecular FormulaC51H51Cl2FN8O6
Molecular Weight961.92 g/mol
Exact Mass960.33
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCc4cnn(CCCNC(=O)c5ccc(NC(O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H51Cl2FN8O6/c52-32-15-18-37-39(25-32)58-49(68)51(37)42(35-9-5-10-38(53)43(35)54)44(60-50(51)21-2-1-3-22-50)47(66)57-33-16-13-31(14-17-33)45(64)55-23-6-24-61-27-29(26-56-61)11-12-30-7-4-8-34-36(30)28-62(48(34)67)40-19-20-41(63)59-46(40)65/h4-5,7-10,13-18,25-27,40,42,44,47,57,60,66H,1-3,6,11-12,19-24,28H2,(H,55,64)(H,58,68)(H,59,63,65)/t40?,42-,44+,47?,51+/m0/s1
InChIKeyQJPCNLGZBHXCBH-GWVNJDDUSA-N
XLogP6.77
TPSA186.79 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.92
LogP ≤ 56.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131999524?
The IUPAC name of CID 131999524 (CID 131999524) is not available.
What is the SMILES notation for CID 131999524?
The canonical SMILES for CID 131999524 is O=C1CCC(N2Cc3c(CCc4cnn(CCCNC(=O)c5ccc(NC(O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)cc5)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 131999524?
The InChIKey is QJPCNLGZBHXCBH-GWVNJDDUSA-N. The full InChI is InChI=1S/C51H51Cl2FN8O6/c52-32-15-18-37-39(25-32)58-49(68)51(37)42(35-9-5-10-38(53)43(35)54)44(60-50(51)21-2-1-3-22-50)47(66)57-33-16-13-31(14-17-33)45(64)55-23-6-24-61-27-29(26-56-61)11-12-30-7-4-8-34-36(30)28-62(48(34)67)40-19-20-41(63)59-46(40)65/h4-5,7-10,13-18,25-27,40,42,44,47,57,60,66H,1-3,6,11-12,19-24,28H2,(H,55,64)(H,58,68)(H,59,63,65)/t40?,42-,44+,47?,51+/m0/s1.
What are the key properties of CID 131999524?
CID 131999524 has a molecular weight of 961.92 g/mol, XLogP of 6.77, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131999524 is sourced from PubChem (CID 131999524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).