CID 167267637

C46H41Cl2FN6O6 — CID 167267637

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2O)C(=O)N1
InChIInChI=1S/C46H41Cl2FN6O6/c47-27-14-17-32-34(23-27)52-44(61)46(32)37(30-10-5-11-33(48)38(30)49)39(54-45(46)20-2-1-3-21-45)42(59)51-28-15-12-26(13-16-28)40(57)50-22-6-8-25-7-4-9-29-31(25)24-55(43(29)60)35-18-19-36(56)53-41(35)58/h4-5,7,9-17,23,35,37,39,43,54,60H,1-3,18-22,24H2,(H,50,57)(H,51,59)(H,52,61)(H,53,56,58)/t35?,37-,39+,43?,46+/m0/s1
InChIKeyIYPOAWHSRWHGAG-FNJQAPGASA-N
MW863.77 g/mol
LogP5.81
Rot. Bonds6

About CID 167267637

CID 167267637 (PubChem CID 167267637) has the molecular formula C46H41Cl2FN6O6 and a molecular weight of 863.77 g/mol.

Molecular Properties

Compound NameCID 167267637
PubChem CID167267637
Molecular FormulaC46H41Cl2FN6O6
Molecular Weight863.77 g/mol
Exact Mass862.24
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2O)C(=O)N1
InChIInChI=1S/C46H41Cl2FN6O6/c47-27-14-17-32-34(23-27)52-44(61)46(32)37(30-10-5-11-33(48)38(30)49)39(54-45(46)20-2-1-3-21-45)42(59)51-28-15-12-26(13-16-28)40(57)50-22-6-8-25-7-4-9-29-31(25)24-55(43(29)60)35-18-19-36(56)53-41(35)58/h4-5,7,9-17,23,35,37,39,43,54,60H,1-3,18-22,24H2,(H,50,57)(H,51,59)(H,52,61)(H,53,56,58)/t35?,37-,39+,43?,46+/m0/s1
InChIKeyIYPOAWHSRWHGAG-FNJQAPGASA-N
XLogP5.81
TPSA168.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.77
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167267637?
The IUPAC name of CID 167267637 (CID 167267637) is not available.
What is the SMILES notation for CID 167267637?
The canonical SMILES for CID 167267637 is O=C1CCC(N2Cc3c(C#CCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2O)C(=O)N1.
What is the InChIKey of CID 167267637?
The InChIKey is IYPOAWHSRWHGAG-FNJQAPGASA-N. The full InChI is InChI=1S/C46H41Cl2FN6O6/c47-27-14-17-32-34(23-27)52-44(61)46(32)37(30-10-5-11-33(48)38(30)49)39(54-45(46)20-2-1-3-21-45)42(59)51-28-15-12-26(13-16-28)40(57)50-22-6-8-25-7-4-9-29-31(25)24-55(43(29)60)35-18-19-36(56)53-41(35)58/h4-5,7,9-17,23,35,37,39,43,54,60H,1-3,18-22,24H2,(H,50,57)(H,51,59)(H,52,61)(H,53,56,58)/t35?,37-,39+,43?,46+/m0/s1.
What are the key properties of CID 167267637?
CID 167267637 has a molecular weight of 863.77 g/mol, XLogP of 5.81, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167267637 is sourced from PubChem (CID 167267637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).