CID 176612345

C48H55Cl2FN8O6 — CID 176612345

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CO4)CC3)cc21
InChIInChI=1S/C48H55Cl2FN8O6/c1-46(2)15-17-47(18-16-46)48(32-8-5-28(49)23-33(32)54-44(48)63)38(31-12-19-52-41(50)39(31)51)40(56-47)43(62)53-29-6-7-30(65-25-29)24-58-20-13-26(14-21-58)27-4-9-34-36(22-27)57(3)45(64)59(34)35-10-11-37(60)55-42(35)61/h4-5,8-9,12,19,22-23,26,29-30,35,38,40,56H,6-7,10-11,13-18,20-21,24-25H2,1-3H3,(H,53,62)(H,54,63)(H,55,60,61)/t29-,30+,35?,38+,40-,48-/m1/s1
InChIKeySDUWUZKKJLYXIA-VJJNFMNHSA-N
MW929.92 g/mol
LogP5.99
Rot. Bonds7

About CID 176612345

CID 176612345 (PubChem CID 176612345) has the molecular formula C48H55Cl2FN8O6 and a molecular weight of 929.92 g/mol.

Molecular Properties

Compound NameCID 176612345
PubChem CID176612345
Molecular FormulaC48H55Cl2FN8O6
Molecular Weight929.92 g/mol
Exact Mass928.36
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CO4)CC3)cc21
InChIInChI=1S/C48H55Cl2FN8O6/c1-46(2)15-17-47(18-16-46)48(32-8-5-28(49)23-33(32)54-44(48)63)38(31-12-19-52-41(50)39(31)51)40(56-47)43(62)53-29-6-7-30(65-25-29)24-58-20-13-26(14-21-58)27-4-9-34-36(22-27)57(3)45(64)59(34)35-10-11-37(60)55-42(35)61/h4-5,8-9,12,19,22-23,26,29-30,35,38,40,56H,6-7,10-11,13-18,20-21,24-25H2,1-3H3,(H,53,62)(H,54,63)(H,55,60,61)/t29-,30+,35?,38+,40-,48-/m1/s1
InChIKeySDUWUZKKJLYXIA-VJJNFMNHSA-N
XLogP5.99
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.92
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176612345?
The IUPAC name of CID 176612345 (CID 176612345) is not available.
What is the SMILES notation for CID 176612345?
The canonical SMILES for CID 176612345 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5ccnc(Cl)c5F)CO4)CC3)cc21.
What is the InChIKey of CID 176612345?
The InChIKey is SDUWUZKKJLYXIA-VJJNFMNHSA-N. The full InChI is InChI=1S/C48H55Cl2FN8O6/c1-46(2)15-17-47(18-16-46)48(32-8-5-28(49)23-33(32)54-44(48)63)38(31-12-19-52-41(50)39(31)51)40(56-47)43(62)53-29-6-7-30(65-25-29)24-58-20-13-26(14-21-58)27-4-9-34-36(22-27)57(3)45(64)59(34)35-10-11-37(60)55-42(35)61/h4-5,8-9,12,19,22-23,26,29-30,35,38,40,56H,6-7,10-11,13-18,20-21,24-25H2,1-3H3,(H,53,62)(H,54,63)(H,55,60,61)/t29-,30+,35?,38+,40-,48-/m1/s1.
What are the key properties of CID 176612345?
CID 176612345 has a molecular weight of 929.92 g/mol, XLogP of 5.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612345 is sourced from PubChem (CID 176612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).