CID 146461115

C50H54Cl2FN7O6 — CID 146461115

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)NCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C50H54Cl2FN7O6/c1-48(2)19-21-49(22-20-48)50(35-14-13-30(51)26-37(35)56-47(50)66)41(33-11-7-12-36(52)42(33)53)43(58-49)45(64)55-31-17-24-59(25-18-31)28-40(62)54-23-5-3-4-8-29-9-6-10-32-34(29)27-60(46(32)65)38-15-16-39(61)57-44(38)63/h6-7,9-14,26,31,38,41,43,58H,3,5,15-25,27-28H2,1-2H3,(H,54,62)(H,55,64)(H,56,66)(H,57,61,63)/t38?,41-,43+,50+/m0/s1
InChIKeyUCYTYIYHWBQFHP-UQWOJDIJSA-N
MW938.93 g/mol
LogP5.71
Rot. Bonds9

About CID 146461115

CID 146461115 (PubChem CID 146461115) has the molecular formula C50H54Cl2FN7O6 and a molecular weight of 938.93 g/mol.

Molecular Properties

Compound NameCID 146461115
PubChem CID146461115
Molecular FormulaC50H54Cl2FN7O6
Molecular Weight938.93 g/mol
Exact Mass937.35
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)NCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C50H54Cl2FN7O6/c1-48(2)19-21-49(22-20-48)50(35-14-13-30(51)26-37(35)56-47(50)66)41(33-11-7-12-36(52)42(33)53)43(58-49)45(64)55-31-17-24-59(25-18-31)28-40(62)54-23-5-3-4-8-29-9-6-10-32-34(29)27-60(46(32)65)38-15-16-39(61)57-44(38)63/h6-7,9-14,26,31,38,41,43,58H,3,5,15-25,27-28H2,1-2H3,(H,54,62)(H,55,64)(H,56,66)(H,57,61,63)/t38?,41-,43+,50+/m0/s1
InChIKeyUCYTYIYHWBQFHP-UQWOJDIJSA-N
XLogP5.71
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.93
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylcarbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 131986974
CID 167267637
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Frequently Asked Questions

What is the IUPAC name of CID 146461115?
The IUPAC name of CID 146461115 (CID 146461115) is not available.
What is the SMILES notation for CID 146461115?
The canonical SMILES for CID 146461115 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(CC(=O)NCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 146461115?
The InChIKey is UCYTYIYHWBQFHP-UQWOJDIJSA-N. The full InChI is InChI=1S/C50H54Cl2FN7O6/c1-48(2)19-21-49(22-20-48)50(35-14-13-30(51)26-37(35)56-47(50)66)41(33-11-7-12-36(52)42(33)53)43(58-49)45(64)55-31-17-24-59(25-18-31)28-40(62)54-23-5-3-4-8-29-9-6-10-32-34(29)27-60(46(32)65)38-15-16-39(61)57-44(38)63/h6-7,9-14,26,31,38,41,43,58H,3,5,15-25,27-28H2,1-2H3,(H,54,62)(H,55,64)(H,56,66)(H,57,61,63)/t38?,41-,43+,50+/m0/s1.
What are the key properties of CID 146461115?
CID 146461115 has a molecular weight of 938.93 g/mol, XLogP of 5.71, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146461115 is sourced from PubChem (CID 146461115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).