CID 170673546

C50H49Cl2FN8O6 — CID 170673546

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCC3CC4(C3)CN(C(=O)c3ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc3)C4)c21
InChIInChI=1S/C50H49Cl2FN8O6/c1-59-42-34(9-6-10-36(42)61(47(59)67)37-17-18-38(62)57-43(37)63)54-24-27-22-48(23-27)25-60(26-48)45(65)28-11-14-30(15-12-28)55-44(64)41-39(31-7-5-8-33(52)40(31)53)50(49(58-41)19-3-2-4-20-49)32-16-13-29(51)21-35(32)56-46(50)66/h5-16,21,27,37,39,41,54,58H,2-4,17-20,22-26H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t37?,39-,41+,50+/m0/s1
InChIKeyGSXLHNPETCNRSY-YZNHTLRASA-N
MW947.90 g/mol
LogP7.01
Rot. Bonds8

About CID 170673546

CID 170673546 (PubChem CID 170673546) has the molecular formula C50H49Cl2FN8O6 and a molecular weight of 947.90 g/mol.

Molecular Properties

Compound NameCID 170673546
PubChem CID170673546
Molecular FormulaC50H49Cl2FN8O6
Molecular Weight947.90 g/mol
Exact Mass946.31
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCC3CC4(C3)CN(C(=O)c3ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc3)C4)c21
InChIInChI=1S/C50H49Cl2FN8O6/c1-59-42-34(9-6-10-36(42)61(47(59)67)37-17-18-38(62)57-43(37)63)54-24-27-22-48(23-27)25-60(26-48)45(65)28-11-14-30(15-12-28)55-44(64)41-39(31-7-5-8-33(52)40(31)53)50(49(58-41)19-3-2-4-20-49)32-16-13-29(51)21-35(32)56-46(50)66/h5-16,21,27,37,39,41,54,58H,2-4,17-20,22-26H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t37?,39-,41+,50+/m0/s1
InChIKeyGSXLHNPETCNRSY-YZNHTLRASA-N
XLogP7.01
TPSA175.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.90
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170673546?
The IUPAC name of CID 170673546 (CID 170673546) is not available.
What is the SMILES notation for CID 170673546?
The canonical SMILES for CID 170673546 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCC3CC4(C3)CN(C(=O)c3ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc3)C4)c21.
What is the InChIKey of CID 170673546?
The InChIKey is GSXLHNPETCNRSY-YZNHTLRASA-N. The full InChI is InChI=1S/C50H49Cl2FN8O6/c1-59-42-34(9-6-10-36(42)61(47(59)67)37-17-18-38(62)57-43(37)63)54-24-27-22-48(23-27)25-60(26-48)45(65)28-11-14-30(15-12-28)55-44(64)41-39(31-7-5-8-33(52)40(31)53)50(49(58-41)19-3-2-4-20-49)32-16-13-29(51)21-35(32)56-46(50)66/h5-16,21,27,37,39,41,54,58H,2-4,17-20,22-26H2,1H3,(H,55,64)(H,56,66)(H,57,62,63)/t37?,39-,41+,50+/m0/s1.
What are the key properties of CID 170673546?
CID 170673546 has a molecular weight of 947.90 g/mol, XLogP of 7.01, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170673546 is sourced from PubChem (CID 170673546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).