CID 146504973

C48H49Cl2FN6O6 — CID 146504973

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CC4CN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)C4)cccc3C2O)C(=O)N1
InChIInChI=1S/C48H49Cl2FN6O6/c49-29-14-17-34-36(22-29)53-46(63)48(34)39(32-8-5-9-35(50)40(32)51)41(55-47(48)20-2-1-3-21-47)43(60)52-30-15-12-28(13-16-30)44(61)56-23-26(24-56)10-11-27-6-4-7-31-33(27)25-57(45(31)62)37-18-19-38(58)54-42(37)59/h4-9,14,17,22,26,28,30,37,39,41,45,55,62H,1-3,12-13,15-16,18-21,23-25H2,(H,52,60)(H,53,63)(H,54,58,59)/t28?,30?,37?,39-,41+,45?,48+/m0/s1
InChIKeyDNKLDBUHOWOELZ-CDGAVWEQSA-N
MW895.86 g/mol
LogP5.58
Rot. Bonds5

About CID 146504973

CID 146504973 (PubChem CID 146504973) has the molecular formula C48H49Cl2FN6O6 and a molecular weight of 895.86 g/mol.

Molecular Properties

Compound NameCID 146504973
PubChem CID146504973
Molecular FormulaC48H49Cl2FN6O6
Molecular Weight895.86 g/mol
Exact Mass894.31
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CC4CN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)C4)cccc3C2O)C(=O)N1
InChIInChI=1S/C48H49Cl2FN6O6/c49-29-14-17-34-36(22-29)53-46(63)48(34)39(32-8-5-9-35(50)40(32)51)41(55-47(48)20-2-1-3-21-47)43(60)52-30-15-12-28(13-16-30)44(61)56-23-26(24-56)10-11-27-6-4-7-31-33(27)25-57(45(31)62)37-18-19-38(58)54-42(37)59/h4-9,14,17,22,26,28,30,37,39,41,45,55,62H,1-3,12-13,15-16,18-21,23-25H2,(H,52,60)(H,53,63)(H,54,58,59)/t28?,30?,37?,39-,41+,45?,48+/m0/s1
InChIKeyDNKLDBUHOWOELZ-CDGAVWEQSA-N
XLogP5.58
TPSA160.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.86
LogP ≤ 55.58
H-Bond Donors ≤ 55
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 146504973?
The IUPAC name of CID 146504973 (CID 146504973) is not available.
What is the SMILES notation for CID 146504973?
The canonical SMILES for CID 146504973 is O=C1CCC(N2Cc3c(C#CC4CN(C(=O)C5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)C4)cccc3C2O)C(=O)N1.
What is the InChIKey of CID 146504973?
The InChIKey is DNKLDBUHOWOELZ-CDGAVWEQSA-N. The full InChI is InChI=1S/C48H49Cl2FN6O6/c49-29-14-17-34-36(22-29)53-46(63)48(34)39(32-8-5-9-35(50)40(32)51)41(55-47(48)20-2-1-3-21-47)43(60)52-30-15-12-28(13-16-30)44(61)56-23-26(24-56)10-11-27-6-4-7-31-33(27)25-57(45(31)62)37-18-19-38(58)54-42(37)59/h4-9,14,17,22,26,28,30,37,39,41,45,55,62H,1-3,12-13,15-16,18-21,23-25H2,(H,52,60)(H,53,63)(H,54,58,59)/t28?,30?,37?,39-,41+,45?,48+/m0/s1.
What are the key properties of CID 146504973?
CID 146504973 has a molecular weight of 895.86 g/mol, XLogP of 5.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146504973 is sourced from PubChem (CID 146504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).